Pritam Kumar Panda

All Publications

• Alchemical Free Energy Perturbation Predicts Relative Binding Affinities of Propofol Analogs and Etomidate Stereoisomers at the GABA_AR ACS OMEGA Panda, P., Bertaccini, E. J. 2026

  View details for DOI 10.1021/acsomega.6c08745

  View details for Web of Science ID 001871449800001

• An ATM-AMPK-Wip1 feedback loop governing DNA-damage signaling and tumor stress responses. Cell death & disease Gupta, S., Panda, P. K. 2026

  View details for DOI 10.1038/s41419-026-08599-z

  View details for PubMedID 41844584

• Clinical evolution, genetic landscape and trajectories of clonal hematopoiesis in SAMD9/SAMD9L syndromes. Nature medicine Sahoo, S. S., Pastor, V. B., Goodings, C., Voss, R. K., Kozyra, E. J., Szvetnik, A., Noellke, P., Dworzak, M., Starý, J., Locatelli, F., Masetti, R., Schmugge, M., De Moerloose, B., Catala, A., Kállay, K., Turkiewicz, D., Hasle, H., Buechner, J., Jahnukainen, K., Ussowicz, M., Polychronopoulou, S., Smith, O. P., Fabri, O., Barzilai, S., de Haas, V., Baumann, I., Schwarz-Furlan, S., Niewisch, M. R., Sauer, M. G., Burkhardt, B., Lang, P., Bader, P., Beier, R., Müller, I., Albert, M. H., Meisel, R., Schulz, A., Cario, G., Panda, P. K., Wehrle, J., Hirabayashi, S., Derecka, M., Durruthy-Durruthy, R., Göhring, G., Yoshimi-Noellke, A., Ku, M., Lebrecht, D., Erlacher, M., Flotho, C., Strahm, B., Niemeyer, C. M., Wlodarski, M. W. 2021; 27 (10): 1806-1817

  Abstract

  Germline SAMD9 and SAMD9L mutations (SAMD9/9Lmut) predispose to myelodysplastic syndromes (MDS) with propensity for somatic rescue. In this study, we investigated a clinically annotated pediatric MDS cohort (n = 669) to define the prevalence, genetic landscape, phenotype, therapy outcome and clonal architecture of SAMD9/9L syndromes. In consecutively diagnosed MDS, germline SAMD9/9Lmut accounted for 8% and were mutually exclusive with GATA2 mutations present in 7% of the cohort. Among SAMD9/9Lmut cases, refractory cytopenia was the most prevalent MDS subtype (90%); acquired monosomy 7 was present in 38%; constitutional abnormalities were noted in 57%; and immune dysfunction was present in 28%. The clinical outcome was independent of germline mutations. In total, 67 patients had 58 distinct germline SAMD9/9Lmut clustering to protein middle regions. Despite inconclusive in silico prediction, 94% of SAMD9/9Lmut suppressed HEK293 cell growth, and mutations expressed in CD34+ cells induced overt cell death. Furthermore, we found that 61% of SAMD9/9Lmut patients underwent somatic genetic rescue (SGR) resulting in clonal hematopoiesis, of which 95% was maladaptive (monosomy 7 ± cancer mutations), and 51% had adaptive nature (revertant UPD7q, somatic SAMD9/9Lmut). Finally, bone marrow single-cell DNA sequencing revealed multiple competing SGR events in individual patients. Our findings demonstrate that SGR is common in SAMD9/9Lmut MDS and exemplify the exceptional plasticity of hematopoiesis in children.

  View details for DOI 10.1038/s41591-021-01511-6

  View details for PubMedID 34621053

  View details for PubMedCentralID PMC9330547

• Degradation of Alzheimer's Amyloid-β by a Catalytically Inactive Insulin-Degrading Enzyme. Journal of molecular biology Sahoo, B. R., Panda, P. K., Liang, W., Tang, W. J., Ahuja, R., Ramamoorthy, A. 2021; 433 (13): 166993

  Abstract

  It is known that insulin-degrading-enzyme (IDE) plays a crucial role in the clearance of Alzheimer's amyloid-β (Aβ). The cysteine-free IDE mutant (cf-E111Q-IDE) is catalytically inactive against insulin, but its effect on Aβ degradation is unknown that would help in the allosteric modulation of the enzyme activity. Herein, the degradation of Aβ(1-40) by cf-E111Q-IDE via a non-chaperone mechanism is demonstrated by NMR and LC-MS, and the aggregation of fragmented peptides is characterized using fluorescence and electron microscopy. cf-E111Q-IDE presented a reduced effect on the aggregation kinetics of Aβ(1-40) when compared with the wild-type IDE. Whereas LC-MS and diffusion ordered NMR spectroscopy revealed the generation of Aβ fragments by both wild-type and cf-E111Q-IDE. The aggregation propensities and the difference in the morphological phenotype of the full-length Aβ(1-40) and its fragments are explained using multi-microseconds molecular dynamics simulations. Notably, our results reveal that zinc binding to Aβ(1-40) inactivates cf-E111Q-IDE's catalytic function, whereas zinc removal restores its function as evidenced from high-speed AFM, electron microscopy, chromatography, and NMR results. These findings emphasize the catalytic role of cf-E111Q-IDE on Aβ degradation and urge the development of zinc chelators as an alternative therapeutic strategy that switches on/off IDE's function.

  View details for DOI 10.1016/j.jmb.2021.166993

  View details for PubMedID 33865867

  View details for PubMedCentralID PMC8169600

• Structure-based drug designing and immunoinformatics approach for SARS-CoV-2. Science advances Panda, P. K., Arul, M. N., Patel, P., Verma, S. K., Luo, W., Rubahn, H. G., Mishra, Y. K., Suar, M., Ahuja, R. 2020; 6 (28): eabb8097

  Abstract

  The prevalence of respiratory illness caused by the novel SARS-CoV-2 virus associated with multiple organ failures is spreading rapidly because of its contagious human-to-human transmission and inadequate globalhealth care systems. Pharmaceutical repurposing, an effective drug development technique using existing drugs, could shorten development time and reduce costs compared to those of de novo drug discovery. We carried out virtual screening of antiviral compounds targeting the spike glycoprotein (S), main protease (Mpro), and the SARS-CoV-2 receptor binding domain (RBD)-angiotensin-converting enzyme 2 (ACE2) complex of SARS-CoV-2. PC786, an antiviral polymerase inhibitor, showed enhanced binding affinity to all the targets. Furthermore, the postfusion conformation of the trimeric S protein RBD with ACE2 revealed conformational changes associated with PC786 drug binding. Exploiting immunoinformatics to identify T cell and B cell epitopes could guide future experimental studies with a higher probability of discovering appropriate vaccine candidates with fewer experiments and higher reliability.

  View details for DOI 10.1126/sciadv.abb8097

  View details for PubMedID 32691011

  View details for PubMedCentralID PMC7319274

• Investigation of the Factors That Dictate the Preferred Orientation of Lexitropsins in the Minor Groove of DNA. Journal of medicinal chemistry Alniss, H. Y., Witzel, I. I., Semreen, M. H., Panda, P. K., Mishra, Y. K., Ahuja, R., Parkinson, J. A. 2019; 62 (22): 10423-10440

  Abstract

  Lexitropsins are small molecules that bind to the minor groove of DNA as antiparallel dimers in a specific orientation. These molecules have shown therapeutic potential in the treatment of several diseases; however, the development of these molecules to target particular genes requires revealing the factors that dictate their preferred orientation in the minor grooves, which to date have not been investigated. In this study, a distinct structure (thzC) was carefully designed as an analog of a well-characterized lexitropsin (thzA) to reveal the factors that dictate the preferred binding orientation. Comparative evaluations of the biophysical and molecular modeling results of both compounds showed that the position of the dimethylaminopropyl group and the orientation of the amide links of the ligand with respect to the 5'-3'-ends; dictate the preferred orientation of lexitropsins in the minor grooves. These findings could be useful in the design of novel lexitropsins to selectively target specific genes.

  View details for DOI 10.1021/acs.jmedchem.9b01534

  View details for PubMedID 31658809

• Azacitidine is effective for targeting leukemia-initiating cells in juvenile myelomonocytic leukemia. Leukemia Krombholz, C. F., Gallego-Villar, L., Sahoo, S. S., Panda, P. K., Wlodarski, M. W., Aumann, K., Hartmann, M., Lipka, D. B., Daskalakis, M., Plass, C., Niemeyer, C. M., Erlacher, M., Flotho, C. 2019; 33 (7): 1805-1810

  View details for DOI 10.1038/s41375-018-0343-2

  View details for PubMedID 30679798

• Monosomy 7 As the Initial Hit Followed By Sequential Acquisition of <i>SETBP1</i> and <i>ASXL1</i> Driver Mutations in Childhood Myelodysplastic Syndromes Loyola, V., Panda, P., Sahoo, S., Szvetnik, E., Kozyra, E. J., Voss, R. K., Lebrecht, D., Wehrle, J., Erlacher, M., Stary, J., Flotho, C., Goehring, G., Schlegelberger, B., Strahm, B., Niemeyer, C., Wlodarski, M. W. AMER SOC HEMATOLOGY. 2018

  View details for DOI 10.1182/blood-2018-99-118910

  View details for Web of Science ID 000454837600159

• SAMD9 and SAMD9L Germline Disorders in Patients Enrolled in Studies of the European Working Group of MDS in Childhood (EWOG-MDS): Prevalence, Outcome, Phenotype and Functional Characterisation Sahoo, S., Loyola, V., Panda, P., Szvetnik, E., Kozyra, E. J., Voss, R. K., Lebrecht, D., Barzilai, S., Buchner, J., Catala, A., De Moerloose, B., Dworzak, M., Fabri, O., Hasle, H., Jahnukainen, K., Kallay, K., Locatelli, F., Masetti, R., Polychronopoulou, S., Schmugge, M., Stary, J., Smith, O. P., Turkiewicz, D., Ussowicz, M., van den Heuvel-Eibrink, M. M., Noellke, P., Goehring, G., Erlacher, M., Flotho, C., Strahm, B., Niemeyer, C., Wlodarski, M. W. AMER SOC HEMATOLOGY. 2018

  View details for DOI 10.1182/blood-2018-99-118389

  View details for Web of Science ID 000454837602021

• Molecular insights to<i> in</i><i> vitro</i> biocompatibility of endodontic Pulpotec with macrophages determined by oxidative stress and apoptosis BIOMEDICINE & PHARMACOTHERAPY Mohanty, A., Patro, S., Jha, E., Patel, P., Nandi, A., Sinha, A., Naser, S., Das, A., Panda, P., Rout, P., Mishra, R., Kaushik, N., Singh, D., Suar, M., Verma, S. K. 2024; 176: 116921

  Abstract

  Pulp therapy has been emerged as a one of the efficient therapies in the field of endodontics. Among different types of new endodontic materials, pulpotec has been materialized as a recognized material for vital pulp therapy. However, its efficacy has been challenged due to lack of information about its cellular biocompatibility. This study evaluates the mechanistic biocompatibility of pulpotec cement with macrophage cells (RAW 264.7) at cellular and molecular level. The biocompatibility was evaluated using experimental and computational techniques like MTT assay, oxidative stress analysis and apoptosis analysis through flow cytometry and fluorescent microscopy. The results showed concentration-dependent cytotoxicity of pulpotec cement extract to RAW 264.7 cells with an LC 50 of X/10-X/20. The computational analysis depicted the molecular interaction of pulpotec cement extract components with metabolic proteins like Sod1 and p53. The study revealed the effects of Pulpotec cement's extract, showing a concentration-dependent induction of oxidative stress and apoptosis. These effects were due to influential structural and functional abnormalities in the Sod1 and p53 proteins, caused by their molecular interaction with internalized components of Pulpotec cement. The study provided a detailed view on the utility of Pulpotec in endodontic applications, highlighting its biomedical aspects.

  View details for DOI 10.1016/j.biopha.2024.116921

  View details for Web of Science ID 001253670300001

  View details for PubMedID 38870628

• Nanoparticle-mediated metronomic chemotherapy in cancer: A paradigm of precision and persistence CANCER LETTERS Kirti, A., Simnani, F., Jena, S., Lenka, S. S., Kalalpitiya, C., Naser, S., Singh, D., Choudhury, A., Sahu, R., Yadav, A., Sinha, A., Nandi, A., Panda, P., Kaushik, N., Suar, M., Verma, S. K. 2024; 594: 216990

  Abstract

  Current methods of cancer therapy have demonstrated enormous potential in tumor inhibition. However, a high dosage regimen of chemotherapy results in various complications which affect the normal body cells. Tumor cells also develop resistance against the prescribed drugs in the whole treatment regimen increasing the risk of cancer relapse. Metronomic chemotherapy is a modern treatment method that involves administering drugs at low doses continuously, allowing the drug sufficient time to take its effect. This method ensures that the toxicity of the drugs is to a minimum in comparison to conventional chemotherapy. Nanoparticles have shown efficacy in delivering drugs to the tumor cells in various cancer therapies. Combining nanoparticles with metronomic chemotherapy can yield better treatment results. This combination stimulates the immune system, improving cancer cells recognition by immune cells. Evidence from clinical and pre-clinical trials supports the use of metronomic delivery for drug-loaded nanoparticles. This review focuses on the functionalization of nanoparticles for improved drug delivery and inhibition of tumor growth. It emphasizes the mechanisms of metronomic chemotherapy and its conjunction with nanotechnology. Additionally, it explores tumor progression and the current methods of chemotherapy. The challenges associated with nano-based metronomic chemotherapy are outlined, paving the way for prospects in this dynamic field.

  View details for DOI 10.1016/j.canlet.2024.216990

  View details for Web of Science ID 001247101500001

  View details for PubMedID 38801886

• A novel professional-use synergistic peel technology to reduce visible hyperpigmentation on face: Clinical evidence and mechanistic understanding by computational biology and optical biopsy. Experimental dermatology Bhardwaj, V., Handler, M. Z., Mao, J., Azadegan, C., Panda, P. K., Breunig, H. G., Wenskus, I., Diaz, I., König, K. 2024; 33 (4): e15069

  Abstract

  Topicals and chemical peels are the standard of care for management of facial hyperpigmentation. However, traditional therapies have come under recent scrutiny, such as topical hydroquinone (HQ) has some regulatory restrictions, and high concentration trichloroacetic acid (TCA) peel pose a risk in patients with skin of colour. The objective of our research was to identify, investigate and elucidate the mechanism of action of a novel TCA- and HQ-free professional-use chemical peel to manage common types of facial hyperpigmentation. Using computational modelling and in vitro assays on tyrosinase, we identified proprietary multi-acid synergistic technology (MAST). After a single application on human skin explants, MAST peel was found to be more effective than a commercial HQ peel in inhibiting melanin (histochemical imaging and gene expression). All participants completed the case study (N = 9) without any adverse events. After administration of the MAST peel by a dermatologist, the scoring and VISIA photography reported improvements in hyperpigmentation, texture and erythema, which could be linked to underlying pathophysiological changes in skin after peeling, visualized by non-invasive optical biopsy of face. Using reflectance confocal microscopy (VivaScope®) and multiphoton tomography (MPTflex™), we observed reduction in melanin, increase in metabolic activity of keratinocytes, and no signs of inflammatory cells after peeling. Subsequent swabbing of the cheek skin found no microbiota dysbiosis resulting from the chemical peel. The strong efficacy with minimum downtime and no adverse events could be linked to the synergistic action of the ingredients in the novel HQ- and TCA-free professional peel technology.

  View details for DOI 10.1111/exd.15069

  View details for PubMedID 38568090

• The posterity of Zebrafish in paradigm of in vivo molecular toxicological profiling BIOMEDICINE & PHARMACOTHERAPY Verma, S. K., Nandi, A., Sinha, A., Patel, P., Mohanty, S., Jha, E., Jena, S., Kumari, P., Ghosh, A., Jerman, I., Chouhan, R., Dutt, A., Samal, S., Mishra, Y., Varma, R. S., Panda, P., Kaushik, N., Singh, D., Suar, M. 2024; 171: 116160

  Abstract

  The aggrandised advancement in utility of advanced day-to-day materials and nanomaterials has raised serious concern on their biocompatibility with human and other biotic members. In last few decades, understanding of toxicity of these materials has been given the centre stage of research using many in vitro and in vivo models. Zebrafish (Danio rerio), a freshwater fish and a member of the minnow family has garnered much attention due to its distinct features, which make it an important and frequently used animal model in various fields of embryology and toxicological studies. Given that fertilization and development of zebrafish eggs take place externally, they serve as an excellent model organism for studying early developmental stages. Moreover, zebrafish possess a comparable genetic composition to humans and share almost 70% of their genes with mammals. This particular model organism has become increasingly popular, especially for developmental research. Moreover, it serves as a link between in vitro studies and in vivo analysis in mammals. It is an appealing choice for vertebrate research, when employing high-throughput methods, due to their small size, swift development, and relatively affordable laboratory setup. This small vertebrate has enhanced comprehension of pathobiology and drug toxicity. This review emphasizes on the recent developments in toxicity screening and assays, and the new insights gained about the toxicity of drugs through these assays. Specifically, the cardio, neural, and, hepatic toxicology studies inferred by applications of nanoparticles have been highlighted.

  View details for DOI 10.1016/j.biopha.2024.116160

  View details for Web of Science ID 001166233400001

  View details for PubMedID 38237351

• Proximal discrepancies in intrinsic atomic interaction determines comparative<i> in</i><i> vivo</i> biotoxicity of Chlorpyrifos and 3,5,6-trichloro-2-pyridinol in embryonic zebrafish SCIENCE OF THE TOTAL ENVIRONMENT Ghosh, A., Singh, S., Saha, U., Jena, S., Simnani, F., Singh, D., Gupta, A., Nandi, A., Sinha, A., Nayak, T., Rout, P., Panda, P., Singh, D., Raina, V., Verma, S. K. 2024; 913: 169780

  Abstract

  Bioaccumulation of Chlorpyrifos (CP) as pesticides due to their aggrandized use in agriculture has raised serious concern on the health of ecosystem and human beings. Moreover, their degraded products like 3,5,6-trichloro-2-pyridinol (TCP) has enhanced the distress due to their unpredictable biotoxicity. This study evaluates and deduce the comparative in vivo mechanistic biotoxicity of CP and TCP with zebrafish embryos through experimental and computational approach. Experimental cellular and molecular analysis showed higher induction of morphological abnormalities, oxidative stress and apoptosis in TCP exposed embryos compared to CP exposure due to upregulation of metabolic enzymes like Zhe1a, Sod1 and p53. Computational analysis excavated the differential discrepancies in intrinsic atomic interaction as a reason of disparity in biotoxicity of CP and TCP. The mechanistic differences were deduced due to the differential accumulation and internalisation leading to variable interaction with metabolic enzymes for oxidative stress and apoptosis causing physiological and morphological abnormalities. The study unravelled the information of in vivo toxicity at cellular and molecular level to advocate the attention of taking measures for management of CP as well as TCP for environmental and human health.

  View details for DOI 10.1016/j.scitotenv.2023.169780

  View details for Web of Science ID 001154392100001

  View details for PubMedID 38176558

• In silico nanotoxicology: The computational biology state of art for nanomaterial safety assessments MATERIALS & DESIGN Verma, S. K., Nandi, A., Simnani, F., Singh, D., Sinha, A., Naser, S., Sahoo, J., Lenka, S. S., Panda, P., Dutt, A., Kaushik, N., Singh, D., Suar, M. 2023; 235

  View details for DOI 10.1016/j.matdes.2023.112452

  View details for Web of Science ID 001121323700001

• <i>In</i><i> vivo</i> molecular biocompatibility of<i> Calotropis</i><i> gigentea</i> contrived smart Poly(N-isopropylacrylamide)-co-sulphonic-Silver microgel hybrid with embryonic<i> Danio</i><i> rerio</i> inferred via intrinsic atomic physiological impacts JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING Jha, E., Patel, P., Kumari, P., Verma, K., Panda, P., Mohanty, P. S., Patro, S., Varma, R. S., Mishra, Y., Kaushik, N., Suar, M., Verma, S. K. 2023; 11 (6)

  View details for DOI 10.1016/j.jece.2023.111183

  View details for Web of Science ID 001091697900001

• Boosting Copper Biocidal Activity by Silver Decoration and Few-Layer Graphene in Coatings on Textile Fibers GLOBAL CHALLENGES Stular, D., Van de Velde, N., Drincic, A., Kogovsek, P., Filipic, A., Fric, K., Simoncic, B., Tomsic, B., Chouhan, R. S., Bohm, S., Verma, S., Panda, P., Jerman, I. 2023; 7 (10): 2300113

  Abstract

  The outbreak of the Coronavirus disease 2019 (COVID-19) pandemic has highlighted the importance of developing antiviral surface coatings that are capable of repelling pathogens and neutralizing them through self-sanitizing properties. In this study, a novel coating design based on few-layer graphene (FLG) is proposed and silver-decorated micro copper flakes (CuMF) that exhibit both antibacterial and antiviral properties. The role of sacrificial anode surfaces and intrinsic graphene defects in enhancing the release of metal ions from CuMF embedded in water-based binders is investigated. In silico analysis is conducted to better understand the molecular interactions of pathogen-repelling species with bacterial or bacteriophage proteins. The results show that the optimal amount of CuMF/FLG in the coating leads to a significant reduction in bacterial growth, with reductions of 3.17 and 9.81 log for Staphylococcus aureus and Escherichia coli, respectively. The same coating also showed high antiviral efficacy, reducing bacteriophage phi6 by 5.53 log. The antiviral efficiency of the coating is find to be doubled compared to either micro copper flakes or few-layer graphene alone. This novel coating design is versatile and can be applied to various substrates, such as personal protective clothing and face masks, to provide biocidal activity against both bacterial and viral pathogens.

  View details for DOI 10.1002/gch2.202300113

  View details for Web of Science ID 001065793100001

  View details for PubMedID 37829680

  View details for PubMedCentralID PMC10566802

• Intrinsic insights to antimicrobial effects of Nitrofurantoin to multi drug resistant<i> Salmonella</i><i> enterica</i> serovar Typhimurium ms202 BIOMEDICINE & PHARMACOTHERAPY Mohakud, N., Panda, R., Singh, D., Patra, S., Simnani, F., Sinha, A., Nandi, A., Jha, E., Singh, S., Kaushik, N., Panda, P., Singh, D., Verma, S. K., Suar, M. 2023; 165: 115180

  Abstract

  Emerging multidrug resistant (MDR) serovar of Salmonella has raised the concern of their impactful effect on pathogenic infection and mortality in human lead by the enteric diseases. In order to combat the battle against these MDR Salmonella pathogen, new drug molecules need to be evaluated for their potent antibacterial application. This study evaluates the mechanistic antimicrobial effect of nitrofurantoin against a MDR strain of Salmonella named S. enterica Typhimurium ms202. The antimicrobial effect of nitrofurantoin was studied through experimental and computational approach using standard microbiological and molecular techniques like growth curve analysis, live-dead analysis, oxidative stress evaluation using high throughput techniques like flow cytometry and fluorescent microscopy. The result showed a potent dose dependent antibacterial effect of nitrofurantoin against S. enterica Typhimurium ms202 with a MIC value of 64 µg/ml. Moreover, the mechanistic excavation of the phenomenon described the mechanism as an effect of molecular interaction of nitrofurantoin molecule with membrane receptor proteins OmpC of S. enterica Typhimurium ms202 leading to internalization of the nitrofurantoin heading towards the occurrence of cellular physiological disturbances through oxidative stress impeded by nitrofurantoin-Sod1 C protein interaction. The results indicated towards a synergistic effect of membrane damage, oxidative stress and genotoxicity for the antibacterial effect of nitrofurantoin against S. enterica Typhimurium ms202. The study described the potent dose-dependent application of nitrofurantoin molecule against MDR strains of Salmonella and guided towards their use in further discovered MDR strains.

  View details for DOI 10.1016/j.biopha.2023.115180

  View details for Web of Science ID 001043773200001

  View details for PubMedID 37454596

• Network analysis of chromophore binding site in LOV domain. Computers in biology and medicine Panda, R., Panda, P. K., Krishnamoorthy, J., Kar, R. K. 2023; 161: 106996

  Abstract

  Photoreceptor proteins are versatile toolbox for developing biosensors for optogenetic applications. These molecular tools get activated upon illumination of blue light, which in turn offers a non-invasive method for gaining high spatiotemporal resolution and precise control of cellular signal transduction. The Light-Oxygen-Voltage (LOV) domain family of proteins is a well-recognized system for constructing optogenetic devices. Translation of these proteins into efficient cellular sensors is possible by tuning their photochemistry lifetime. However, the bottleneck is the need for more understanding of the relationship between the protein environment and photocycle kinetics. Significantly, the effect of the local environment also modulates the electronic structure of chromophore, which perturbs the electrostatic and hydrophobic interaction within the binding site. This work highlights the critical factors hidden in the protein networks, linking with their experimental photocycle kinetics. It presents an opportunity to quantitatively examine the alternation in chromophore's equilibrium geometry and identify details which have substantial implications in designing synthetic LOV constructs with desirable photocycle efficiency.

  View details for DOI 10.1016/j.compbiomed.2023.106996

  View details for PubMedID 37201443

• Posterity of nanoscience as lipid nanosystems for Alzheimer's disease regression MATERIALS TODAY BIO Naser, S., Singh, D., Preetam, S., Kishore, S., Kumar, L., Nandi, A., Simnani, F., Choudhury, A., Sinha, A., Mishra, Y., Suar, M., Panda, P., Malik, S., Verma, S. K. 2023; 21: 100701

  Abstract

  Alzheimer's disease (AD) is a type of dementia that affects a vast number of people around the world, causing a great deal of misery and death. Evidence reveals a relationship between the presence of soluble Aβ peptide aggregates and the severity of dementia in Alzheimer's patients. The BBB (Blood Brain Barrier) is a key problem in Alzheimer's disease because it prevents therapeutics from reaching the desired places. To address the issue, lipid nanosystems have been employed to deliver therapeutic chemicals for anti-AD therapy in a precise and targeted manner. The applicability and clinical significance of lipid nanosystems to deliver therapeutic chemicals (Galantamine, Nicotinamide, Quercetin, Resveratrol, Curcumin, HUPA, Rapamycin, and Ibuprofen) for anti-AD therapy will be discussed in this review. Furthermore, the clinical implications of the aforementioned therapeutic compounds for anti-AD treatment have been examined. Thus, this review will pave the way for researchers to fashion therodiagnostics approaches based on nanomedicine to overcome the problems of delivering therapeutic molecules across the blood brain barrier (BBB).

  View details for DOI 10.1016/j.mtbio.2023.100701

  View details for Web of Science ID 001030818800001

  View details for PubMedID 37415846

  View details for PubMedCentralID PMC10320624

• Chemistry of CO2-phillic materials in enzyme-based hybrid interfacial systems: Implications, strategies and applications FUEL PROCESSING TECHNOLOGY Nadda, A., Dutta, D., Kumar, A., Sharma, K., Panda, P., Kundu, D., Yadav, D., Kumar, S., Lam, S. 2023; 250

  View details for DOI 10.1016/j.fuproc.2023.107905

  View details for Web of Science ID 001027628200001

• Nanocarrier vaccine therapeutics for global infectious and chronic diseases MATERIALS TODAY Simnani, F., Singh, D., Patel, P., Choudhury, A., Sinha, A., Nandi, A., Samal, S., Verma, S. K., Panda, P. 2023; 66: 371-408

  View details for DOI 10.1016/j.mattod.2023.04.008

  View details for Web of Science ID 001028923400001

• Biofilm modifiers: The disparity in paradigm of oral biofilm ecosystem BIOMEDICINE & PHARMACOTHERAPY Das, A., Patro, S., Simnani, F., Singh, D., Sinha, A., Kumari, K., Rao, P., Singh, S., Kaushik, N., Panda, P., Suar, M., Verma, S. K. 2023; 164: 114966

  Abstract

  A biofilm is a population of sessile microorganisms that has a distinct organized structure and characteristics like channels and projections. Good oral hygiene and reduction in the prevalence of periodontal diseases arise from minimal biofilm accumulation in the mouth, however, studies focusing on modifying the ecology of oral biofilms have not yet been consistently effective. The self-produced matrix of extracellular polymeric substances and greater antibiotic resistance make it difficult to target and eliminate biofilm infections, which lead to serious clinical consequences that are often lethal. Therefore, a better understanding is required to target and modify the ecology of biofilms in order to eradicate the infection, not only in instances of oral disorders but also in terms of nosocomial infections. The review focuses on several biofilm ecology modifiers to prevent biofilm infections, as well as the involvement of biofilm in antibiotic resistance, implants or in-dwelling device contamination, dental caries, and other periodontal disorders. It also discusses recent advances in nanotechnology that may lead to novel strategies for preventing and treating infections caused by biofilms as well as a novel outlook to infection control.

  View details for DOI 10.1016/j.biopha.2023.114966

  View details for Web of Science ID 001013531200001

  View details for PubMedID 37269809

• Synergistic degradation of Chlorpyrifos by modified solar Photo-Fenton process with bacterial metabolism reduces in vivo biotoxicity in zebrafish (Danio rerio) SCIENCE OF THE TOTAL ENVIRONMENT Nayak, T., Patel, P., Ghosh, A., Simnani, F., Kumari, K., Das, S., Nandi, A., Ghosh, A., Panda, P., Kaushik, N., Raina, V., K.Verma, S. 2023; 891: 164488

  Abstract

  The extensive use of Chlorpyrifos (CP) as insecticide has raised concern to their hazardous impact on human health and ecosystems. Bioremediation has been proved as one of the key eco-compatible method for reducing these environmental toxicants. This study explores and evaluate the effectiveness of a combined process including solar Photo-Fenton process followed by bacterial degradation using Ochrobactrum sp. CPD-03 for effective CP degradation in wastewater. Moreover, the in vivo molecular biotoxicity of CP and degraded CP has been evaluated with embryonic zebrafish. The solar Photo-Fenton treatment showed CP degradation efficiency of ∼42 % in 4 h and ∼92 % in 96 h with combined bacterial degradation process. In vivo biotoxicity analysis showed increased survivability of embryonic zebrafish exposed to CP with CPD-03 in water with lesser morphological abnormalities. The mechanistic molecular analysis showed decreased acetylcholinesterase inhibition and GST activity in embryos exposed to CP with CPD-03 for a lesser apoptosis due to influential intrinsic interaction with metabolic proteins. The study advocated to the use of solar Photo-Fenton process followed by bacterial degradation for an efficient ecological degradation of CP for effective reduction of in vivo biotoxicity.

  View details for DOI 10.1016/j.scitotenv.2023.164488

  View details for Web of Science ID 001024743600001

  View details for PubMedID 37247729

• Biosurfactant-functionalized Silver nanoparticles infer intrinsic proximal interaction via Lysine and glutamic acid for reduced in vivo molecular biotoxicity with embryonic zebrafish through oxidative stress and apoptosis JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING Kumari, K., Nandi, A., Sinha, A., Panda, P., Ghosh, A., Gouda, S. K., Suar, M., Verma, S. K., Raina, V. 2023; 11 (3)

  View details for DOI 10.1016/j.jece.2023.110147

  View details for Web of Science ID 001041440900001

• Atmospheric microplastic and nanoplastic: The toxicological paradigm on the cellular system ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY Choudhury, A., Simnani, F., Singh, D., Patel, P., Sinha, A., Nandi, A., Ghosh, A., Saha, U., Kumari, K., Jaganathan, S., Kaushik, N., Panda, P., Suar, M., Verma, S. K. 2023; 259: 115018

  Abstract

  The increasing demand for plastic in our daily lives has led to global plastic pollution. The improper disposal of plastic has resulted in a massive amount of atmospheric microplastics (MPs), which has further resulted in the production of atmospheric nanoplastics (NPs). Because of its intimate relationship with the environment and human health, microplastic and nanoplastic contamination is becoming a problem. Because microplastics and nanoplastics are microscopic and light, they may penetrate deep into the human lungs. Despite several studies demonstrating the abundance of microplastics and nanoplastics in the air, the potential risks of atmospheric microplastics and nanoplastics remain unknown. Because of its small size, atmospheric nanoplastic characterization has presented significant challenges. This paper describes sampling and characterization procedures for atmospheric microplastics and nanoplastics. This study also examines the numerous harmful effects of plastic particles on human health and other species. There is a significant void in research on the toxicity of airborne microplastics and nanoplastics upon inhalation, which has significant toxicological potential in the future. Further study is needed to determine the influence of microplastic and nanoplastic on pulmonary diseases.

  View details for DOI 10.1016/j.ecoenv.2023.115018

  View details for Web of Science ID 001006580700001

  View details for PubMedID 37216859

• Marine fucoidans: Structural, extraction, biological activities and their applications in the food industry FOOD HYDROCOLLOIDS Mensah, E., Kanwugu, O., Panda, P., Adadi, P. 2023; 142

  View details for DOI 10.1016/j.foodhyd.2023.108784

  View details for Web of Science ID 001001555200001

• Amelioration of lipopeptide biosurfactants for enhanced antibacterial and biocompatibility through molecular antioxidant property by methoxy and carboxyl moieties BIOMEDICINE & PHARMACOTHERAPY Kumari, K., Behera, H., Nayak, P., Sinha, A., Nandi, A., Ghosh, A., Saha, U., Suar, M., Panda, P., Verma, S. K., Raina, V. 2023; 161: 114493

  Abstract

  Biosurfactants having surface-active biomolecules have been the cynosure in environment research due to their vast application. However, the lack of information about their low-cost production and detailed mechanistic biocompatibility limits the applicability. The study explores techniques for the production and design of low-cost, biodegradable, and non-toxic biosurfactants from Brevibacterium casei strain LS14 and excavates the mechanistic details of their biomedical properties like antibacterial effects and biocompatibility. Taguchi's design of experiment was used to optimize for enhancing biosurfactant production by optimal factor combinations like Waste glycerol (1%v/v), peptone (1%w/v), NaCl 0.4% (w/v), and pH 6. Under optimal conditions, the purified biosurfactant reduced the surface tension to 35 mN/m from 72.8 mN/m (MSM) and a critical micelle concentration of 25 mg/ml was achieved. Spectroscopic analyses of the purified biosurfactant using Nuclear Magnetic Resonance suggested it as a lipopeptide biosurfactant. The evaluation of mechanistic antibacterial, antiradical, antiproliferative, and cellular effects indicated the efficient antibacterial activity (against Pseudomonas aeruginosa) of biosurfactants due to free radical scavenging activity and oxidative stress. Moreover, the cellular cytotoxicity was estimated by MTT and other cellular assays revealing the phenomenon as the dose-dependent induction of apoptosis due to free radical scavenging with an LC50 of 55.6 ± 2.3 mg/ml.

  View details for DOI 10.1016/j.biopha.2023.114493

  View details for Web of Science ID 000955131400001

  View details for PubMedID 36906974

• The paradigm of prophylactic viral outbreaks measures by microbial biosurfactants JOURNAL OF INFECTION AND PUBLIC HEALTH Kumari, K., Nandi, A., Sinha, A., Ghosh, A., Sengupta, S., Saha, U., Singh, P. K., Panda, P., Raina, V., Verma, S. K. 2023; 16 (4): 575-587

  Abstract

  The recent emergence and outbreak of the COVID-19 pandemic confirmed the incompetence of countries across the world to deal with a global public health emergency. Although the recent advent of vaccines is an important prophylactic measure, effective clinical therapy for SARS-Cov-2 is yet to be discovered. With the increasing mortality rate, research has been focused on understanding the pathogenic mechanism and clinical parameters to comprehend COVID-19 infection and propose new avenues for naturally occurring molecules with novel therapeutic properties to alleviate the current situation. In accordance with recent clinical studies and SARS-CoV-2 infection markers, cytokine storm and oxidative stress are entwined pathogenic processes in COVID-19 progression. Lately, Biosurfactants (BSs) have been studied as one of the most advanced biomolecules of microbial origin with anti-inflammatory, antioxidant, antiviral properties, antiadhesive, and antimicrobial properties. Therefore, this review inspects available literature and proposes biosurfactants with these properties to be encouraged for their extensive study in dealing with the current pandemic as new pharmaceutics in the prevention and control of viral spread, treating the symptoms developed after the incubation period through different therapeutic approaches and playing a potential drug delivery model.

  View details for DOI 10.1016/j.jiph.2023.02.016

  View details for Web of Science ID 000991873000001

  View details for PubMedID 36840992

  View details for PubMedCentralID PMC9940476

• The paradigm of miRNA and siRNA influence in Oral-biome BIOMEDICINE & PHARMACOTHERAPY Sinha, A., Bhattacharjee, R., Bhattacharya, B., Nandi, A., Shekhar, R., Jana, A., Saha, K., Kumar, L., Patro, S., Panda, P., Kaushik, N., Suar, M., Verma, S. K. 2023; 159: 114269

  Abstract

  Short nucleotide sequences like miRNA and siRNA have attracted a lot of interest in Oral-biome investigations. miRNA is a small class of non-coding RNA that regulates gene expression to provide effective regulation of post-transcription. On contrary, siRNA is 21-25 nucleotide dsRNA impairing gene function post-transcriptionally through inhibition of mRNA for homologous dependent gene silencing. This review highlights the application of miRNA in oral biome including oral cancer, dental implants, periodontal diseases, gingival fibroblasts, oral submucous fibrosis, radiation-induced oral mucositis, dental Pulp, and oral lichenoid disease. Moreover, we have also discussed the application of siRNA against the aforementioned disease along with the impact of miRNA and siRNA to the various pathways and molecular effectors pertaining to the dental diseases. The influence of upregulation and downregulation of molecular effector post-treatment with miRNA and siRNA and their impact on the clinical setting has been elucidated. Thus, the mentioned details on application of miRNA and siRNA will provide a novel gateway to the scholars to not only mitigate the long-lasting issue in dentistry but also develop new theragnostic approaches.

  View details for DOI 10.1016/j.biopha.2023.114269

  View details for Web of Science ID 000925318400001

  View details for PubMedID 36682246

• Gene Therapy for Neuropsychiatric Disorders: Potential Targets and Tools CNS & NEUROLOGICAL DISORDERS-DRUG TARGETS Shahcheraghi, S. H., Ayatollahi, J., Lotfi, M., Aljabali, A. A. A., Al-Zoubi, M. S., Panda, P. K., Mishra, V., Satija, S., Charbe, N. B., Serrano-Aroca, A., Bahar, B., Takayama, K., Goyal, R., Bhatia, A., Almutary, A. G., Alnuqaydan, A. M., Mishra, Y., Negi, P., Courtney, A., McCarron, P. A., Bakshi, H. A., Tambuwala, M. M. 2023; 22 (1): 51-65

  Abstract

  Neuropsychiatric disorders that affect the central nervous system cause considerable pressures on the health care system and have a substantial economic burden on modern societies. The present treatments based on available drugs are mostly ineffective and often costly. The molecular process of neuropsychiatric disorders is closely connected to modifying the genetic structures inherited or caused by damage, toxic chemicals, and some current diseases. Gene therapy is presently an experimental concept for neurological disorders. Clinical applications endeavor to alleviate the symptoms, reduce disease progression, and repair defective genes. Implementing gene therapy in inherited and acquired neurological illnesses entails the integration of several scientific disciplines, including virology, neurology, neurosurgery, molecular genetics, and immunology. Genetic manipulation has the power to minimize or cure illness by inducing genetic alterations at endogenous loci. Gene therapy that involves treating the disease by deleting, silencing, or editing defective genes and delivering genetic material to produce therapeutic molecules has excellent potential as a novel approach for treating neuropsychiatric disorders. With the recent advances in gene selection and vector design quality in targeted treatments, gene therapy could be an effective approach. This review article will investigate and report the newest and the most critical molecules and factors in neuropsychiatric disorder gene therapy. Different genome editing techniques available will be evaluated, and the review will highlight preclinical research of genome editing for neuropsychiatric disorders while also evaluating current limitations and potential strategies to overcome genome editing advancements.

  View details for DOI 10.2174/1871527321666220304153719

  View details for Web of Science ID 000933235200006

  View details for PubMedID 35249508

• Emerging Trends in Advanced Translational Applications of Silver Nanoparticles: A Progressing Dawn of Nanotechnology JOURNAL OF FUNCTIONAL BIOMATERIALS Husain, S., Nandi, A., Simnani, F., Saha, U., Ghosh, A., Sinha, A., Sahay, A., Samal, S., Panda, P., Verma, S. K. K. 2023; 14 (1)

  Abstract

  Nanoscience has emerged as a fascinating field of science, with its implementation in multiple applications in the form of nanotechnology. Nanotechnology has recently been more impactful in diverse sectors such as the pharmaceutical industry, agriculture sector, and food market. The peculiar properties which make nanoparticles as an asset are their large surface area and their size, which ranges between 1 and 100 nanometers (nm). Various technologies, such as chemical and biological processes, are being used to synthesize nanoparticles. The green chemistry route has become extremely popular due to its use in the synthesis of nanoparticles. Nanomaterials are versatile and impactful in different day to day applications, resulting in their increased utilization and distribution in human cells, tissues, and organs. Owing to the deployment of nanoparticles at a high demand, the need to produce nanoparticles has raised concerns regarding environmentally friendly processes. These processes are meant to produce nanomaterials with improved physiochemical properties that can have significant uses in the fields of medicine, physics, and biochemistry. Among a plethora of nanomaterials, silver nanoparticles have emerged as the most investigated and used nanoparticle. Silver nanoparticles (AgNPs) have become vital entities of study due to their distinctive properties which the scientific society aims to investigate the uses of. The current review addresses the modern expansion of AgNP synthesis, characterization, and mechanism, as well as global applications of AgNPs and their limitations.

  View details for DOI 10.3390/jfb14010047

  View details for Web of Science ID 000915197500001

  View details for PubMedID 36662094

  View details for PubMedCentralID PMC9863943

• Putative targeting by BX795 causes decrease in protein kinase C protein levels and inhibition of HSV1 infection. Antiviral research Suryawanshi, R. K., Patil, C. D., Wu, D., Panda, P. K., Singh, S. K., Volety, I., Ahuja, R., Mishra, Y. K., Shukla, D. 2022; 208: 105454

  Abstract

  Herpes simplex virus type-1 (HSV1) exploits cellular machinery for its own replicative advantage. Current treatment modalities against HSV1 cause toxicity and drug resistance issues. In the search for alternative forms of treatment, we have uncovered a small molecule, BX795, as a candidate drug with strong antiviral potential owing to its multitargeted mode of action. In this study, we show that in addition to a previously known mechanism of action, BX795 can directly interact with the proviral host factor protein kinase C (PKC) in silico. When administered to HSV1 or mock infected human corneal epithelial (HCE) cells, BX795 significantly reduces the protein level and perinuclear localization of proviral PKC-α and PKC-ζ isoforms. This activity closely mimics that of a known PKC inhibitor, Bisindolylmaleimide I (BIM I), which also inhibits viral replication. Taken together our studies demonstrate a previously unknown mechanism by which BX795 exerts its antiviral potential.

  View details for DOI 10.1016/j.antiviral.2022.105454

  View details for PubMedID 36334637

• Synergy of nanocarriers with CRISPR-Cas9 in an emerging technology platform for biomedical appliances: Current insights and perspectives MATERIALS & DESIGN Bhattacharjee, R., Jana, A., Nandi, A., Sinha, A., Bhattacharjee, A., Mitra, S., Kar, S., Dey, A., Singh, S., Varma, R. S., Panda, P., Suar, M., Verma, S. K. 2022; 224

  View details for DOI 10.1016/j.matdes.2022.111415

  View details for Web of Science ID 000907576000002

• Network analysis reveals that the tumor suppressor lncRNA GAS5 acts as a double-edged sword in response to DNA damage in gastric cancer SCIENTIFIC REPORTS Gupta, S., Panda, P., Luo, W., Hashimoto, R. F., Ahuja, R. 2022; 12 (1): 18312

  Abstract

  The lncRNA GAS5 acts as a tumor suppressor and is downregulated in gastric cancer (GC). In contrast, E2F1, an important transcription factor and tumor promoter, directly inhibits miR-34c expression in GC cell lines. Furthermore, in the corresponding GC cell lines, lncRNA GAS5 directly targets E2F1. However, lncRNA GAS5 and miR-34c remain to be studied in conjunction with GC. Here, we present a dynamic Boolean network to classify gene regulation between these two non-coding RNAs (ncRNAs) in GC. This is the first study to show that lncRNA GAS5 can positively regulate miR-34c in GC through a previously unknown molecular pathway coupling lncRNA/miRNA. We compared our network to several in-vivo/in-vitro experiments and obtained an excellent agreement. We revealed that lncRNA GAS5 regulates miR-34c by targeting E2F1. Additionally, we found that lncRNA GAS5, independently of p53, inhibits GC proliferation through the ATM/p38 MAPK signaling pathway. Accordingly, our results support that E2F1 is an engaging target of drug development in tumor growth and aggressive proliferation of GC, and favorable results can be achieved through tumor suppressor lncRNA GAS5/miR-34c axis in GC. Thus, our findings unlock a new avenue for GC treatment in response to DNA damage by these ncRNAs.

  View details for DOI 10.1038/s41598-022-21492-x

  View details for Web of Science ID 000877140500053

  View details for PubMedID 36316351

  View details for PubMedCentralID PMC9622883

• The translational paradigm of nanobiomaterials: Biological chemistry to modern applications MATERIALS TODAY BIO Sinha, A., Simnani, F., Singh, D., Nandi, A., Choudhury, A., Patel, P., Jha, E., Chouhan, R., Kaushik, N., Mishra, Y., Panda, P., Suar, M., Verma, S. K. 2022; 17: 100463

  Abstract

  Recently nanotechnology has evolved as one of the most revolutionary technologies in the world. It has now become a multi-trillion-dollar business that covers the production of physical, chemical, and biological systems at scales ranging from atomic and molecular levels to a wide range of industrial applications, such as electronics, medicine, and cosmetics. Nanobiomaterials synthesis are promising approaches produced from various biological elements be it plants, bacteria, peptides, nucleic acids, etc. Owing to the better biocompatibility and biological approach of synthesis, they have gained immense attention in the biomedical field. Moreover, due to their scaled-down sized property, nanobiomaterials exhibit remarkable features which make them the potential candidate for different domains of tissue engineering, materials science, pharmacology, biosensors, etc. Miscellaneous characterization techniques have been utilized for the characterization of nanobiomaterials. Currently, the commercial transition of nanotechnology from the research level to the industrial level in the form of nano-scaffolds, implants, and biosensors is stimulating the whole biomedical field starting from bio-mimetic nacres to 3D printing, multiple nanofibers like silk fibers functionalizing as drug delivery systems and in cancer therapy. The contribution of single quantum dot nanoparticles in biological tagging typically in the discipline of genomics and proteomics is noteworthy. This review focuses on the diverse emerging applications of Nanobiomaterials and their mechanistic advancements owing to their physiochemical properties leading to the growth of industries on different biomedical measures. Alongside the implementation of such nanobiomaterials in several drug and gene delivery approaches, optical coding, photodynamic cancer therapy, and vapor sensing have been elaborately discussed in this review. Different parameters based on current challenges and future perspectives are also discussed here.

  View details for DOI 10.1016/j.mtbio.2022.100463

  View details for Web of Science ID 000883714400005

  View details for PubMedID 36310541

  View details for PubMedCentralID PMC9615318

• Phage-tail-like bacteriocins as a biomedical platform to counter anti-microbial resistant pathogens BIOMEDICINE & PHARMACOTHERAPY Bhattacharjee, R., Nandi, A., Sinha, A., Kumar, H., Mitra, D., Mojumdar, A., Patel, P., Jha, E., Mishra, S., Rout, P., Panda, P., Suar, M., Verma, S. K. 2022; 155: 113720

  Abstract

  Phage Tail Like bacteriocins (PTLBs) has been an area of interest in the last couple of years owing to their varied application against multi-drug resistant (MDR), anti-microbial resistant (AMR) pathogens and their evolutionary link with the dsDNA virus and bacteriophages. PTLBs are defective phages derived from Myoviridae and Siphoviridae phages, PTLBs are distinguished into R-type (Rigid type) characterized by a non-flexible contractile nanotube resembling Myoviridae phage contractile tails, and F-type (Flexible type) with a flexible non-contractile rod-like structure similar to Siphoviridae phages. In this review, we have discussed the structural association, mechanism, and characterization of PTLBs. Moreover, we have elucidated the symbiotic biological function and application of PTLBs against MDR and XDR pathogens and highlighted the evolutionary role of PTLBs. The difficulties that must be overcome to implement PTLBs clinically are also discussed. It is imperative that these issues be addressed by academics in future studies before being implemented in clinical settings. This article is novel in its way as it will not only provide us with a gateway that acts as a novel strategy for scholars to mitigate and control the uprising issue of AMR pathogens but also promote the development of clinical studies for PTLBs.

  View details for DOI 10.1016/j.biopha.2022.113720

  View details for Web of Science ID 000864870200005

  View details for PubMedID 36162371

• Emerging trends in the nanomedicine applications of functionalized magnetic nanoparticles as novel therapies for acute and chronic diseases JOURNAL OF NANOBIOTECHNOLOGY Dash, S., Das, T., Patel, P., Panda, P., Suar, M., Verma, S. K. 2022; 20 (1): 393

  Abstract

  High-quality point-of-care is critical for timely decision of disease diagnosis and healthcare management. In this regard, biosensors have revolutionized the field of rapid testing and screening, however, are confounded by several technical challenges including material cost, half-life, stability, site-specific targeting, analytes specificity, and detection sensitivity that affect the overall diagnostic potential and therapeutic profile. Despite their advances in point-of-care testing, very few classical biosensors have proven effective and commercially viable in situations of healthcare emergency including the recent COVID-19 pandemic. To overcome these challenges functionalized magnetic nanoparticles (MNPs) have emerged as key players in advancing the biomedical and healthcare sector with promising applications during the ongoing healthcare crises. This critical review focus on understanding recent developments in theranostic applications of functionalized magnetic nanoparticles (MNPs). Given the profound global economic and health burden, we discuss the therapeutic impact of functionalized MNPs in acute and chronic diseases like small RNA therapeutics, vascular diseases, neurological disorders, and cancer, as well as for COVID-19 testing. Lastly, we culminate with a futuristic perspective on the scope of this field and provide an insight into the emerging opportunities whose impact is anticipated to disrupt the healthcare industry.

  View details for DOI 10.1186/s12951-022-01595-3

  View details for Web of Science ID 000849362300004

  View details for PubMedID 36045375

  View details for PubMedCentralID PMC9428876

• Phage delivered CRISPR-Cas system to combat multidrug-resistant pathogens in gut microbiome. Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie Nath, A., Bhattacharjee, R., Nandi, A., Sinha, A., Kar, S., Manoharan, N., Mitra, S., Mojumdar, A., Panda, P. K., Patro, S., Dutt, A., Ahuja, R., Verma, S. K., Suar, M. 2022; 151: 113122

  Abstract

  The Host-microbiome interactions that exist inside the gut microbiota operate in a synergistic and abnormal manner. Additionally, the normal homeostasis and functioning of gut microbiota are frequently disrupted by the intervention of Multi-Drug Resistant (MDR) pathogens. CRISPR-Cas (CRISPR-associated protein with clustered regularly interspersed short palindromic repeats) recognized as a prokaryotic immune system has emerged as an effective genome-editing tool to edit and delete specific microbial genes for the expulsion of bacteria through bactericidal action. In this review, we demonstrate many functioning CRISPR-Cas systems against the anti-microbial resistance of multiple pathogens, which infiltrate the gastrointestinal tract. Moreover, we discuss the advancement in the development of a phage-delivered CRISPR-Cas system for killing a gut MDR pathogen. We also discuss a combinatorial approach to use bacteriophage as a delivery system for the CRISPR-Cas gene for targeting a pathogenic community in the gut microbiome to resensitize the drug sensitivity. Finally, we discuss engineered phage as a plausible potential option for the CRISPR-Cas system for pathogenic killing and improvement of the efficacy of the system.

  View details for DOI 10.1016/j.biopha.2022.113122

  View details for PubMedID 35594718

• Analysis of molecular ligand functionalization process in nano-molecular electronic devices containing densely packed nano-particle functionalization shells NANOTECHNOLOGY Sher, O., Han, Y., Xu, H., Li, H., Daun, T., Kumar, S., Grigoriev, A., Panda, P., Orthaber, A., Serein-Spirau, F., Jarrosson, T., Jafri, S. M., Leifer, K. 2022; 33 (25)

  Abstract

  Molecular electronic devices based on few and single-molecules have the advantage that the electronic signature of the device is directly dependent on the electronic structure of the molecules as well as of the electrode-molecule junction. In this work, we use a two-step approach to synthesise functionalized nanomolecular electronic devices (nanoMoED). In first step we apply an organic solvent-based gold nanoparticle (AuNP) synthesis method to form either a 1-dodecanethiol or a mixed 1-dodecanethiol/ω-tetraphenyl ether substituted 1-dodecanethiol ligand shell. The functionalization of these AuNPs is tuned in a second step by a ligand functionalization process where biphenyldithiol (BPDT) molecules are introduced as bridging ligands into the shell of the AuNPs. From subsequent structural analysis and electrical measurements, we could observe a successful molecular functionalization in nanoMoED devices as well as we could deduce that differences in electrical properties between two different device types are related to the differences in the molecular functionalization process for the two different AuNPs synthesized in first step. The same devices yielded successful NO2gas sensing. This opens the pathway for a simplified synthesis/fabrication of molecular electronic devices with application potential.

  View details for DOI 10.1088/1361-6528/ac5cfc

  View details for Web of Science ID 000777010600001

  View details for PubMedID 35276678

• Theragnostic application of nanoparticle and CRISPR against food-borne multi-drug resistant pathogens MATERIALS TODAY BIO Bhattacharjee, R., Nandi, A., Mitra, P., Saha, K., Patel, P., Jha, E., Panda, P., Singh, S., Dutt, A., Mishra, Y., Verma, S. K. 2022; 15: 100291

  Abstract

  Foodborne infection is one of the leading sources of infections spreading across the world. Foodborne pathogens are recognized as multidrug-resistant (MDR) pathogens posing a significant problem in the food industry and healthy consumers resulting in enhanced economic burden, and nosocomial infections. The continued search for enhanced microbial detection tools has piqued the interest of the CRISPR-Cas system and Nanoparticles. CRISPR-Cas system is present in the bacterial genome of some prokaryotes and is repurposed as a theragnostic tool against MDR pathogens. Nanoparticles and composites have also emerged as an efficient tool in theragnostic applications against MDR pathogens. The diagnostic limitations of the CRISPR-Cas system are believed to be overcome by a synergistic combination of the nanoparticles system and CRISPR-Cas using nanoparticles as vehicles. In this review, we have discussed the diagnostic application of CRISPR-Cas technologies along with their potential usage in applications like phage resistance, phage vaccination, strain typing, genome editing, and antimicrobial. we have also elucidated the antimicrobial and detection role of nanoparticles against foodborne MDR pathogens. Moreover, the novel combinatorial approach of CRISPR-Cas and nanoparticles for their synergistic effects in pathogen clearance and drug delivery vehicles has also been discussed.

  View details for DOI 10.1016/j.mtbio.2022.100291

  View details for Web of Science ID 000813433100004

  View details for PubMedID 35711292

  View details for PubMedCentralID PMC9194658

• <i>In vivo</i> intrinsic atomic interaction infer molecular eco-toxicity of industrial TiO₂ nanoparticles via oxidative stress channelized steatosis and apoptosis in <i>Paramecium caudatum</i> ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY Mohanty, S., Patel, P., Jha, E., Panda, P., Kumari, P., Singh, S., Sinha, A., Saha, A., Kaushik, N., Raina, V., Verma, S. K., Suar, M. 2022; 241: 113708

  Abstract

  The ecotoxicological effect of after-usage released TiO2 nanoparticles in aquatic resources has been a major concern owing to their production and utilization in different applications. Addressing the issue, this study investigates the detailed in vivo molecular toxicity of TiO2 nanoparticles with Paramecium caudatum. TiO2 nanoparticles were synthesized at a lab scale using high energy ball milling technique; characterized for their physicochemical properties and investigated for their ecotoxicological impact on oxidative stress, steatosis, and apoptosis of cells through different biochemical analysis, flow cytometry, and fluorescent microscopy. TiO2 nanoparticles; TiO2 (N15); of size 36 ± 12 nm were synthesized with a zeta potential of - 20.2 ± 8.8 mV and bandgap of 4.6 ± 0.3 eV and exhibited a blue shift in UV-spectrum. Compared to the Bulk TiO2, the TiO2 (N15) exhibited higher cytotoxicity with a 24 h LC50 of 202.4 µg/ml with P. Caudatum. The mechanism was elucidated as the size and charge-dependent internalization of nanoparticles leading to abnormal physiological metabolism in oxidative stress, steatosis, and apoptosis because of their influential effect on the activity of metabolic proteins like SOD, GSH, MDA, and catalase. The study emphasized the controlled usage TiO2 nanoparticles in daily activity with a concern for ecological and biomedical aspects.

  View details for DOI 10.1016/j.ecoenv.2022.113708

  View details for Web of Science ID 000817778800003

  View details for PubMedID 35667312

• Hydoxylated β- and δ-Hexacholorocyclohexane metabolites infer influential intrinsic atomic pathways interaction to elicit oxidative stress-induced apoptosis for bio-toxicity ENVIRONMENTAL RESEARCH Singh, K., Verma, S. K., Patel, P., Panda, P., Sinha, A., Das, B., Raina, V., Suar, M., Ray, L. 2022; 212: 113496

  Abstract

  Hexachlorocyclohexane (HCH) has been recognized as an effective insecticide to protect crops against grasshoppers, cohort insects, rice insects, wireworms, and other agricultural pests and; for the control of vector-borne diseases such as malaria. It is a cyclic, saturated hydrocarbon, which primarily exists as five different stable isomers in the environment. Though the use of HCH is banned in most countries owing to its adverse effects on the environment, its metabolites still exist in soil and groundwater, because of its indiscriminate applications. In this study, a dose-dependent toxicity assay of the HCH isomers isolated from soil and water samples of different regions of Odisha, India was performed to assess the in vivo developmental effects and oxidative stress in zebrafish embryos. Toxicity analysis revealed a significant reduction in hatching and survivability rate along with morphological deformities (edema, tail malformations, spinal curvature) upon an increase in the concentration of HCH isomers; beta isomer exhibiting maximum toxicity (p < 0.05). Oxidative stress assay showed that ROS and apoptosis were highest in the fish exposed to β-2 and δ-2 isomers of HCH in comparison to the untreated one. Zebrafish proved to be a useful biological model to assess the biological effects of HCH isomers. In addition, the results suggest the implementation of precautionary measures to control the use of organochlorine compounds that can lead to a decrease in the HCH isomers in the field for a healthier environment.

  View details for DOI 10.1016/j.envres.2022.113496

  View details for Web of Science ID 000810182400003

  View details for PubMedID 35609655

• Integrated bioinformatics-cheminformatics approach toward locating pseudo-potential antiviral marine alkaloids against SARS-CoV-2-Mpro PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS Swain, S. S., Singh, S. R., Sahoo, A., Panda, P., Hussain, T., Pati, S. 2022; 90 (9): 1617-1633

  Abstract

  The emergence of the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) with the most contagious variants, alpha (B.1.1.7), beta (B.1.351), delta (B.1.617.2), and Omicron (B.1.1.529) has continuously added a higher number of morbidity and mortality, globally. The present integrated bioinformatics-cheminformatics approach was employed to locate potent antiviral marine alkaloids that could be used against SARS-CoV-2. Initially, 57 antiviral marine alkaloids and two repurposing drugs were selected from an extensive literature review. Then, the putative target enzyme SARS-CoV-2 main protease (SARS-CoV-2-Mpro) was retrieved from the protein data bank and carried out a virtual screening-cum-molecular docking study with all candidates using PyRx 0.8 and AutoDock 4.2 software. Further, the molecular dynamics (MD) simulation of the two most potential alkaloids and a drug docking complex at 100 ns (with two ligand topology files from PRODRG and ATB server, separately), the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) free energy, and contributions of entropy were investigated. Then, the physicochemical-toxicity-pharmacokinetics-drug-likeness profiles, the frontier molecular orbitals energies (highest occupied molecular orbital, lowest unoccupied molecular orbital, and ΔE), and structural-activity relationship were assessed and analyzed. Based on binding energy, 8-hydroxymanzamine (-10.5 kcal/mol) and manzamine A (-10.1 kcal/mol) from all alkaloids with darunavir (-7.9 kcal/mol) and lopinavir (-7.4 kcal/mol) against SARS-CoV-2-Mpro were recorded. The MD simulation (RMSD, RMSF, Rg, H-bond, MM/PBSA binding energy) illustrated that the 8-hydroxymanzamine exhibits a static thermodynamic feature than the other two complexes. The predicted physicochemical, toxicity, pharmacokinetics, and drug-likeness profiles also revealed that the 8-hydroxymanzamine could be used as a potential lead candidate individually and/or synergistically with darunavir or lopinavir to combat SARS-CoV-2 infection after some pharmacological validation.

  View details for DOI 10.1002/prot.26341

  View details for Web of Science ID 000781841800001

  View details for PubMedID 35384056

  View details for PubMedCentralID PMC9111047

• Antibodies Against Phosphorylcholine Among 60-Year-Olds: Clinical Role and Simulated Interactions. Frontiers in cardiovascular medicine Samal, S. K., Panda, P. K., Vikström, M., Leander, K., de Faire, U., Ahuja, R., Frostegård, J. 2022; 9: 809007

  Abstract

  Antibodies against phosphorylcholine (anti-PC) are implicated as protection markers in atherosclerosis, cardiovascular disease (CVD), and other chronic inflammatory conditions. Mostly, these studies have been focused on IgM. In this study, we determined IgG, IgG1, and IgG2 anti-PC among 60-year-olds.Based on a 7-year follow-up of 60-year-olds (2,039 men and 2,193 women) from Stockholm County, we performed a nested case-control study of 209 incident CVD cases with 620 age- and sex-matched controls. Anti-PC was determined using ELISA. We predicted the binding affinity of PC with our fully human, in-house-produced IgG1 anti-PC clones (i.e., A01, D05, and E01) using the molecular docking and molecular dynamics simulation approach, to retrieve information regarding binding properties to PC.After adjustment for confounders, IgG and IgG2 anti-PC showed some significant associations, but IgG1 anti-PC was much stronger as a protection marker. IgG1 anti-PC was associated with an increased risk of CVD below 33rd, 25th, and 10th percentile and of stroke below 33rd and 25th, and of myocardial infarction (MI) below 10th percentile. Among men, a strong association with stroke was determined below the 33rd percentile [HR 9.20, CI (2.22-38.12); p = 0.0022]. D05 clone has higher binding affinity followed by E01 and A01 using molecular docking and further have been confirmed during the course of 100 ns simulation. The stability of the D05 clone with PC was substantially higher.IgG1 anti-PC was a stronger protection marker than IgG anti-PC and IgG2 anti-PC and also separately for men. The molecular modeling approach helps in identifying the intrinsic properties of anti-PC clones and atomistic interactions with PC.

  View details for DOI 10.3389/fcvm.2022.809007

  View details for PubMedID 35479288

  View details for PubMedCentralID PMC9035555

• Nanocarrier cancer therapeutics with functional stimuli-responsive mechanisms. Journal of nanobiotechnology Kaushik, N., Borkar, S. B., Nandanwar, S. K., Panda, P. K., Choi, E. H., Kaushik, N. K. 2022; 20 (1): 152

  Abstract

  Presently, nanocarriers (NCs) have gained huge attention for their structural ability, good biocompatibility, and biodegradability. The development of effective NCs with stimuli-responsive properties has acquired a huge interest among scientists. When developing drug delivery NCs, the fundamental goal is to tackle the delivery-related problems associated with standard chemotherapy and to carry medicines to the intended sites of action while avoiding undesirable side effects. These nanocarriers were able of delivering drugs to tumors through regulating their pH, temperature, enzyme responsiveness. With the use of nanocarriers, chemotherapeutic drugs could be supplied to tumors more accurately that can equally encapsulate and deliver them. Material carriers for chemotherapeutic medicines are discussed in this review keeping in viewpoint of the structural properties and targeting methods that make these carriers more therapeutically effective, in addition to metabolic pathways triggered by drug-loaded NCs. Largely, the development of NCs countering to endogenous and exogenous stimuli in tumor regions and understanding of mechanisms would encourage the progress for tumor therapy and precision diagnosis in future.

  View details for DOI 10.1186/s12951-022-01364-2

  View details for PubMedID 35331246

  View details for PubMedCentralID PMC8944113

• Dynamical modeling of miR-34a, miR-449a, and miR-16 reveals numerous DDR signaling pathways regulating senescence, autophagy, and apoptosis in HeLa cells. Scientific reports Gupta, S., Panda, P. K., Hashimoto, R. F., Samal, S. K., Mishra, S., Verma, S. K., Mishra, Y. K., Ahuja, R. 2022; 12 (1): 4911

  Abstract

  Transfection of tumor suppressor miRNAs such as miR-34a, miR-449a, and miR-16 with DNA damage can regulate apoptosis and senescence in cancer cells. miR-16 has been shown to influence autophagy in cervical cancer. However, the function of miR-34a and miR-449a in autophagy remains unknown. The functional and persistent G1/S checkpoint signaling pathways in HeLa cells via these three miRNAs, either synergistically or separately, remain a mystery. As a result, we present a synthetic Boolean network of the functional G1/S checkpoint regulation, illustrating the regulatory effects of these three miRNAs. To our knowledge, this is the first synthetic Boolean network that demonstrates the advanced role of these miRNAs in cervical cancer signaling pathways reliant on or independent of p53, such as MAPK or AMPK. We compared our estimated probability to the experimental data and found reasonable agreement. Our findings indicate that miR-34a or miR-16 may control senescence, autophagy, apoptosis, and the functional G1/S checkpoint. Additionally, miR-449a can regulate just senescence and apoptosis on an individual basis. MiR-449a can coordinate autophagy in HeLa cells in a synergistic manner with miR-16 and/or miR-34a.

  View details for DOI 10.1038/s41598-022-08900-y

  View details for PubMedID 35318393

  View details for PubMedCentralID PMC8941124

• Investigation of Nd<SUP>3+</SUP> incorporation in Ce-rhabdophane: Insight from structural flexibility and occupation mechanism JOURNAL OF THE AMERICAN CERAMIC SOCIETY Liu, H., Zhao, X., Teng, Y., Li, Y., Zheng, X., Wang, S., Wu, L., Panda, P., Ahuja, R. 2022; 105 (7): 4974-4985

  View details for DOI 10.1111/jace.18438

  View details for Web of Science ID 000771005200001

• Two-Dimensional Bismuthene Nanosheets for Selective Detection of Toxic Gases ACS APPLIED NANO MATERIALS Panigrahi, P., Panda, P., Pal, Y., Bae, H., Lee, H., Ahuja, R., Hussain, T. 2022

  View details for DOI 10.1021/acsanm.2c00303

  View details for Web of Science ID 000757875700001

• Crystallinity modulation originates ferroelectricity like nature in piezoelectric selenium NANO ENERGY Alluri, N., Raj, N., Khandelwal, G., Panda, P., Banerjee, A., Mishra, Y., Ahuja, R., Kim, S. 2022; 95

  View details for DOI 10.1016/j.nanoen.2022.107008

  View details for Web of Science ID 000807406700003

• The Hha-TomB toxin-antitoxin module in Salmonella enterica serovar Typhimurium limits its intracellular survival profile and regulates host immune response. Cell biology and toxicology Paul, P., Patel, P., Verma, S. K., Mishra, P., Sahu, B. R., Panda, P. K., Kushwaha, G. S., Senapati, S., Misra, N., Suar, M. 2022; 38 (1): 111-127

  Abstract

  The key to bacterial virulence relies on an exquisite balance of signals between microbe and hosts. Bacterial toxin-antitoxin (TA) system is known to play a vital role in response to stress adaptation, drug resistance, biofilm formation, intracellular survival, persistence as well as pathogenesis. In the present study, we investigated the role of Hha-TomB TA system in regulating virulence of Salmonella enterica serovar Typhimurium (S. Typhimurium) in a host model system, where we showed that deletion of hha and tomB genes displayed impaired cell adhesion, invasion, and uptake. The isogenic hha and tomB mutant strain was also found to be deficient in intracellular replication in vitro, with a highly repressed Salmonella Pathogenicity Island-2 (SPI-2) genes and downregulation of Salmonella Pathogenicity Island-1 (SPI-1) genes. In addition, the Δhha and ΔtomB did not show acute colitis in C57BL/6 mice and displayed less dissemination to systemic organs followed by their cecal pathology. The TA mutants also showed reduction in serum cytokine and nitric oxide levels both in vitro and in vivo. However, the inflammation phenotype was restored on complementing strain of TA gene to its mutant strain. In silico studies depicted firm interaction of Hha-TomB complex and the regulatory proteins, namely, SsrA, SsrB, PhoP, and PhoQ. Overall, we demonstrate that this study of Hha-TomB TA system is one of the prime regulating networks essential for S. Typhimurium pathogenesis. 1. Role of Hha-TomB toxin-antitoxin (TA) system in Salmonella pathogenesis was examined. 2. The TA mutants resulted in impaired invasion and intracellular replication in vitro. 3. The TA mutants displayed alteration in SPI-1 and SPI-2 regulatory genes inside host cells. 4. Mutation in TA genes also limited systemic colonization and inflammatory response in vivo.

  View details for DOI 10.1007/s10565-021-09587-z

  View details for PubMedID 33651227

  View details for PubMedCentralID 7269643

• Aurora Borealis in dentistry: The applications of cold plasma in biomedicine MATERIALS TODAY BIO Lata, S., Chakravorty, S., Mitra, T., Pradhan, P., Mohanty, S., Patel, P., Jha, E., Panda, P., Verma, S. K., Suar, M. 2022; 13: 100200

  Abstract

  Plasma is regularly alluded to as the fourth form of matter. Its bounty presence in nature along with its potential antibacterial properties has made it a widely utilized disinfectant in clinical sciences. Thermal plasma and non-thermal (or cold atmospheric) plasma (NTP) are two types of plasma. Atoms and heavy particles are both available at the same temperature in thermal plasma. Cold atmospheric plasma (CAP) is intended to be non-thermal since its electrons are hotter than the heavier particles at ambient temperature. Direct barrier discharge (DBD), atmospheric plasma pressure jet (APPJ), etc. methods can be used to produce plasma, however, all follow a basic concept in their generation. This review focuses on the anticipated uses of cold atmospheric plasma in dentistry, such as its effectiveness in sterilizing dental instruments by eradicating bacteria, its advantage in dental cavity decontamination over conventional methods, root canal disinfection, its effects on tooth whitening, the benefits of plasma treatment on the success of dental implant placement, and so forth. Moreover, the limitations and probable solutions has also been anticipated. These conceivable outcomes thus have proclaimed the improvement of more up-to-date gadgets, for example, the plasma needle and plasma pen, which are efficient in treating the small areas like root canal bleaching, biofilm disruption, requiring treatment in dentistry.

  View details for DOI 10.1016/j.mtbio.2021.100200

  View details for Web of Science ID 000744118200005

  View details for PubMedID 35036896

  View details for PubMedCentralID PMC8743205

• Plasmodium falciparum HSP40 protein eCiJp traffics to the erythrocyte cytoskeleton and interacts with the human HSP70 chaperone HSPA1. FEBS letters Sahu, W., Bai, T., Panda, P. K., Mazumder, A., Das, A., Ojha, D. K., Verma, S. K., Elangovan, S., Reddy, K. S. 2022; 596 (1): 95-111

  Abstract

  Renovation of host erythrocytes is vital for pathogenesis by Plasmodium falciparum. These changes are mediated by parasite proteins that translocate beyond the parasitophorous vacuolar membrane in an unfolded state, suggesting protein folding by chaperones is imperative for the functionality of exported proteins. We report a type IV P. falciparum heat-shock protein 40, PF11_0034, that localizes to the cytoplasmic side of J-dots and interacts with the erythrocyte cytoskeleton, and therefore named eCiJp (erythrocyte cytoskeleton-interacting J protein). Recombinant eCiJp binds to the human heat-shock protein 70 HsHSPA1 and promotes its ATPase activity. In addition, eCiJp could suppress protein aggregation. Our data suggest that eCiJp recruits HsHSPA1 to the host erythrocyte cytoskeleton, where it may become involved in remodeling of the erythrocyte cytoskeleton and/or folding of exported parasite proteins.

  View details for DOI 10.1002/1873-3468.14255

  View details for PubMedID 34890056

• Molecular nanoinformatics approach assessing the biocompatibility of biogenic silver nanoparticles with channelized intrinsic steatosis and apoptosis GREEN CHEMISTRY Panda, P., Kumari, P., Patel, P., Samal, S., Mishra, S., Tambuwala, M. M., Dutt, A., Hilscherova, K., Mishra, Y., Varma, R. S., Suar, M., Ahuja, R., Verma, S. K. 2022; 24 (3): 1190-1210

  View details for DOI 10.1039/d1gc04103g

  View details for Web of Science ID 000741040300001

• Contact electrification through interfacial charge transfer: a mechanistic viewpoint on solid-liquid interfaces NANOSCALE ADVANCES Panda, P., Singh, D., Kohler, M. H., de Vargas, D. D., Wang, Z., Ahuja, R. 2022; 4 (3): 884-893

  Abstract

  Contact electrification (triboelectrification) has been a long-standing phenomenon for 2600 years. The scientific understanding of contact electrification (triboelectrification) remains un-unified as the term itself implies complex phenomena involving mechanical contact/sliding of two materials involving many physico-chemical processes. Recent experimental evidence suggests that electron transfer occurs in contact electrification between solids and liquids besides the traditional belief of ion adsorption. Here, we have illustrated the Density Functional Theory (DFT) formalism based on a first-principles theory coupled with temperature-dependent ab initio molecular dynamics to describe the phenomenon of interfacial charge transfer. The model captures charge transfer dynamics upon adsorption of different ions and molecules on AlN (001), GaN (001), and Si (001) surfaces, which reveals the influence of interfacial charge transfer and can predict charge transfer differences between materials. We have depicted the substantial difference in charge transfer between fluids and solids when different ions (ions that contribute to physiological pH variations in aqueous solutions, e.g., HCl for acidic pH, and NaOH for alkaline pH) are adsorbed on the surfaces. Moreover, a clear picture has been provided based on the electron localization function as conclusive evidence of contact electrification, which may shed light on solid-liquid interfaces.

  View details for DOI 10.1039/d1na00467k

  View details for Web of Science ID 000741632900001

  View details for PubMedID 36131814

  View details for PubMedCentralID PMC9417913

• Publisher Correction: Clinical evolution, genetic landscape and trajectories of clonal hematopoiesis in SAMD9/SAMD9L syndromes. Nature medicine Sahoo, S. S., Pastor, V. B., Goodings, C., Voss, R. K., Kozyra, E. J., Szvetnik, A., Noellke, P., Dworzak, M., Starý, J., Locatelli, F., Masetti, R., Schmugge, M., De Moerloose, B., Catala, A., Kállay, K., Turkiewicz, D., Hasle, H., Buechner, J., Jahnukainen, K., Ussowicz, M., Polychronopoulou, S., Smith, O. P., Fabri, O., Barzilai, S., de Haas, V., Baumann, I., Schwarz-Furlan, S., Niewisch, M. R., Sauer, M. G., Burkhardt, B., Lang, P., Bader, P., Beier, R., Müller, I., Albert, M. H., Meisel, R., Schulz, A., Cario, G., Panda, P. K., Wehrle, J., Hirabayashi, S., Derecka, M., Durruthy-Durruthy, R., Göhring, G., Yoshimi-Noellke, A., Ku, M., Lebrecht, D., Erlacher, M., Flotho, C., Strahm, B., Niemeyer, C. M., Wlodarski, M. W. 2021; 27 (12): 2248

  View details for DOI 10.1038/s41591-021-01632-y

  View details for PubMedID 34799732

• Autoimmunity roots of the thrombotic events after COVID-19 vaccination. Autoimmunity reviews Elrashdy, F., Tambuwala, M. M., Hassan, S. S., Adadi, P., Seyran, M., Abd El-Aziz, T. M., Rezaei, N., Lal, A., Aljabali, A. A., Kandimalla, R., Bazan, N. G., Azad, G. K., Sherchan, S. P., Choudhury, P. P., Serrano-Aroca, Á., Takayama, K., Chauhan, G., Pizzol, D., Barh, D., Panda, P. K., Mishra, Y. K., Palù, G., Lundstrom, K., Redwan, E. M., Uversky, V. N. 2021; 20 (11): 102941

  Abstract

  Although vaccination represents the most promising way to stop or contain the coronavirus disease 2019 (COVID-19) pandemic and safety and effectiveness of available vaccines were proven, a small number of individuals who received anti-SARS-CoV-2 vaccines developed a prothrombotic syndrome. Vaccine-induced immune thrombotic thrombocytopenia (VITT) can be triggered by the adenoviral vector-based vaccine, whereas lipid nanoparticle-mRNA-based vaccines can induce rare cases of deep vein thrombosis (DVT). Although the main pathogenic mechanisms behind this rare phenomenon have not yet been identified, both host and vaccine factors might be involved, with pathology at least in part being related to the vaccine-triggered autoimmune reaction. In this review, we are considering some aspects related to pathogenesis, major risk factors, as well as peculiarities of diagnosis and treatment of this rare condition.

  View details for DOI 10.1016/j.autrev.2021.102941

  View details for PubMedID 34508917

  View details for PubMedCentralID PMC8426137

• Bio-acceptable 0D and 1D ZnO nanostructures for cancer diagnostics and treatment MATERIALS TODAY Ortiz-Casas, B., Galdamez-Martinez, A., Gutierrez-Flores, J., Baca Ibanez, A., Panda, P., Santana, G., Astudillo de la Vega, H., Suar, M., Gutierrez Rodelo, C., Kaushik, A., Mishra, Y., Dutt, A. 2021; 50: 533-569

  View details for DOI 10.1016/j.mattod.2021.07.025This

  View details for Web of Science ID 000731398000005

• The mechanism behind flaring/triggering of autoimmunity disorders associated with COVID-19. Autoimmunity reviews Redwan, E. M., Alghamdi, M. F., El-Aziz, T. M., Adadi, P., Aljabali, A. A., Attrish, D., Azad, G. K., Baetas-da-Cruz, W., Barh, D., Bazan, N. G., Brufsky, A. M., Chauhan, G., Hassan, S. K., Kandimalla, R., Lal, A., Lundstrom, K., Mishra, Y. K., Choudhury, P. P., Palù, G., Panda, P. K., Pizzol, D., Rezaei, N., Serrano-Aroca, Á., Sherchan, S. P., Seyran, M., Takayama, K., Tambuwala, M. M., Uhal, B. D., Uversky, V. N. 2021; 20 (10): 102909

  View details for DOI 10.1016/j.autrev.2021.102909

  View details for PubMedID 34274539

  View details for PubMedCentralID PMC8282442

• Altered electrochemical properties of iron oxide nanoparticles by carbon enhance molecular biocompatibility through discrepant atomic interaction MATERIALS TODAY BIO Verma, S. K., Thirumurugan, A., Panda, P. K., Patel, P., Nandi, A., Jha, E., Prabakaran, K., Udayabhaskar, R., Mangalaraja, R. V., Mishra, Y. K., Akbari-Fakhrabadi, A., Morel, M. J., Suar, M., Ahuja, R. 2021; 12: 100131

  Abstract

  Recent advancement in nanotechnology seeks exploration of new techniques for improvement in the molecular, chemical, and biological properties of nanoparticles. In this study, carbon modification of octahedral-shaped magnetic nanoparticles (MNPs) was done using two-step chemical processes with sucrose as a carbon source for improvement in their electrochemical application and higher molecular biocompatibility. X-ray diffraction analysis and electron microscopy confirmed the alteration in single-phase octahedral morphology and carbon attachment in Fe3O4 structure. The magnetization saturation and BET surface area for Fe3O4, Fe3O4/C, and α-Fe2O3/C were measured as 90, 86, and 27 emu/g and 16, 56, and 89 m2/g with an average pore size less than 7 nm. Cyclic voltammogram and galvanostatic charge/discharge studies showed the highest specific capacitance of carbon-modified Fe3O4 and α-Fe2O3 as 213 F/g and 192 F/g. The in vivo biological effect of altered physicochemical properties of Fe3O4 and α-Fe2O3 was assessed at the cellular and molecular level with embryonic zebrafish. Mechanistic in vivo toxicity analysis showed a reduction in oxidative stress in carbon-modified α-Fe2O3 exposed zebrafish embryos compared to Fe3O4 due to despaired influential atomic interaction with sod1 protein along with significant less morphological abnormalities and apoptosis. The study provided insight into improving the characteristic of MNPs for electrochemical application and higher biological biocompatibility.

  View details for DOI 10.1016/j.mtbio.2021.100131

  View details for Web of Science ID 000704371700005

  View details for PubMedID 34622194

  View details for PubMedCentralID PMC8479829

• Nanoparticle-biological interactions: the renaissance of bionomics in the myriad nanomedical technologies NANOMEDICINE Panda, P., Verma, S. K., Suar, M. 2021; 16 (25): 2249-2254

  View details for DOI 10.2217/nnm-2021-0174

  View details for Web of Science ID 000697466000001

  View details for PubMedID 34544260

• Effects of Atorvastatin on T-Cell Activation and Apoptosis in Systemic Lupus Erythematosus and Novel Simulated Interactions With C-Reactive Protein and Interleukin 6. ACR open rheumatology Sun, J., Kumar Panda, P., Kumar Samal, S., Ahuja, R., Ajeganova, S., Hafström, I., Liu, A., Frostegård, J. 2021; 3 (9): 642-653

  Abstract

  We study activation of T helper 17 (Th17) and regulatory T (Treg) cells and induction of apoptosis in cells from patients with systemic lupus erythematosus (SLE) compared with controls and effects of atorvastatin and its simulated interactions with other compounds.Mononuclear cells from 10 patients with SLE and 10 controls were cultured in conditions that induce Th17 and/or Treg cell polarization and/or apoptosis and were studied by FACScan. Gene expression was determined by quantitative real-time reverse transcription-polymerase chain reaction. Cytokines in plasma were determined by enzyme-linked immunosorbent assay. The Search Tool for Interactions of Chemicals (STITCH) was used to retrieve information regarding the binding properties of atorvastatin.Among patients with SLE, the proportion of Th17 (CD4+ IL17+ ) cells was higher compared with controls after activation, with Th17 or Treg polarizing cytokines, phorbol myristate acetate, and ionomycin. In contrast, Treg cells (CD4+ CD25+ CD127dim/- ) frequencies were lower. CD95 stimulation induced relatively more apoptosis in Treg cells and less in Th17 cells, as compared with controls. Addition of atorvastatin normalized Th17/Treg cell balance and apoptosis induction. Accordingly, the ratio of RORC/FoxP3 decreased in patients with SLE. Interleukin 17 and interleukin 6 (IL-6) levels were increased in patients with SLE. Atorvastatin interacted strongly with C-reactive protein (CRP) and also significantly with IL-6.There is a higher proportion of Th17 cells and a lower proportion of Treg cells in patients with SLE after activation. Th17 cells were more resistant than Treg cells to CD95-induced apoptosis in SLE. Atorvastatin normalized these effects. Our findings reveal a novel mechanism behind the imbalance of Th17/Treg cells with implications for treatment in SLE. We determine for the first time simulated interaction between atorvastatin, CRP, and IL-6, implying a novel role of atorvastatin.

  View details for DOI 10.1002/acr2.11305

  View details for PubMedID 34302321

  View details for PubMedCentralID PMC8449041

• Targeting LIN28: a new hope in prostate cancer theranostics FUTURE ONCOLOGY Shrivastava, G., Aljabali, A. A. A., Shahcheraghi, S., Lotfi, M., Shastri, M. D., Shukla, S. D., Chellappan, D. K., Jha, N., Anand, K., Dureja, H., Pabari, R. M., Mishra, V., Almutary, A. G., Alnuqaydan, A. M., Charbe, N., Prasher, P., Negi, P., Goyal, R., Dua, K., Gupta, G., Serrano-Aroca, A., Bahar, B., Barh, D., Panda, P., Takayama, K., Lundstorm, K., McCarron, P., Bakshi, H., Tambuwala, M. M. 2021; 17 (29): 3873-3880

  Abstract

  The mortality and morbidity rates for prostate cancer have recently increased to alarming levels, rising higher than lung cancer. Due to a lack of drug targets and molecular probes, existing theranostic techniques are limited. Human LIN28A and its paralog LIN28B overexpression are associated with a number of tumors resulting in a remarkable increase in cancer aggression and poor prognoses. The current review aims to highlight recent work identifying the key roles of LIN28A and LIN28B in prostate cancer, and to instigate further preclinical and clinical research in this important area.

  View details for DOI 10.2217/fon-2021-0247

  View details for Web of Science ID 000673617700001

  View details for PubMedID 34263659

• The viral capsid as novel nanomaterials for drug delivery FUTURE SCIENCE OA Aljabali, A. A. A., Hassan, S., Pabari, R. M., Shahcheraghi, S. H., Mishra, V., Charbe, N. B., Chellappan, D. K., Dureja, H., Gupta, G., Almutary, A. G., Alnuqaydan, A. M., Verma, S. K., Panda, P. K., Mishra, Y., Serrano-Aroca, A., Dua, K., Uversky, V. N., Redwan, E. M., Bahar, B., Bhatia, A., Negi, P., Goyal, R., McCarron, P., Bakshi, H. A., Tambuwala, M. M. 2021; 7 (9): FSO744

  Abstract

  The purpose of this review is to highlight recent scientific developments and provide an overview of virus self-assembly and viral particle dynamics. Viruses are organized supramolecular structures with distinct yet related features and functions. Plant viruses are extensively used in biotechnology, and virus-like particulate matter is generated by genetic modification. Both provide a material-based means for selective distribution and delivery of drug molecules. Through surface engineering of their capsids, virus-derived nanomaterials facilitate various potential applications for selective drug delivery. Viruses have significant implications in chemotherapy, gene transfer, vaccine production, immunotherapy and molecular imaging.

  View details for DOI 10.2144/fsoa-2021-0031

  View details for Web of Science ID 000673190800001

  View details for PubMedID 34737885

  View details for PubMedCentralID PMC8558853

• COVID-19 Vaccines and Thrombosis-Roadblock or Dead-End Street? BIOMOLECULES Lundstrom, K., Barh, D., Uhal, B. D., Takayama, K., Aljabali, A. A. A., Abd El-Aziz, T., Lal, A., Redwan, E. M., Adadi, P., Chauhan, G., Sherchan, S. P., Azad, G., Rezaei, N., Serrano-Aroca, A., Bazan, N. G., Hassan, S., Panda, P., Choudhury, P., Pizzol, D., Kandimalla, R., Baetas-da-Cruz, W., Mishra, Y., Palu, G., Brufsky, A. M., Tambuwala, M. M., Uversky, V. N. 2021; 11 (7)

  Abstract

  Two adenovirus-based vaccines, ChAdOx1 nCoV-19 and Ad26.COV2.S, and two mRNA-based vaccines, BNT162b2 and mRNA.1273, have been approved by the European Medicines Agency (EMA), and are invaluable in preventing and reducing the incidence of coronavirus disease-2019 (COVID-19). Recent reports have pointed to thrombosis with associated thrombocytopenia as an adverse effect occurring at a low frequency in some individuals after vaccination. The causes of such events may be related to SARS-CoV-2 spike protein interactions with different C-type lectin receptors, heparan sulfate proteoglycans (HSPGs) and the CD147 receptor, or to different soluble splice variants of the spike protein, adenovirus vector interactions with the CD46 receptor or platelet factor 4 antibodies. Similar findings have been reported for several viral diseases after vaccine administration. In addition, immunological mechanisms elicited by viral vectors related to cellular delivery could play a relevant role in individuals with certain genetic backgrounds. Although rare, the potential COVID-19 vaccine-induced immune thrombotic thrombocytopenia (VITT) requires immediate validation, especially in risk groups, such as the elderly, chronic smokers, and individuals with pre-existing incidences of thrombocytopenia; and if necessary, a reformulation of existing vaccines.

  View details for DOI 10.3390/biom11071020

  View details for Web of Science ID 000676214000001

  View details for PubMedID 34356644

  View details for PubMedCentralID PMC8301964

• Molecular toxicity of Benzo(a)pyrene mediated by elicited oxidative stress infer skeletal deformities and apoptosis in embryonic zebrafish SCIENCE OF THE TOTAL ENVIRONMENT Elfawy, H. A., Anupriya, S., Mohanty, S., Patel, P., Ghosal, S., Panda, P., Das, B., Verma, S. K., Patnaik, S. 2021; 789: 147989

  Abstract

  Benzo(a)pyrene (BaP) has become an integral component of disposed of plastic waste, organic pollutants, and remnants of combustible materials in the aquatic environment due to their persistent nature. The accumulation and integration of these polycyclic aromatic hydrocarbons (PAHs) have raised concern to human health and ecological safety. This study assessed the BaP-induced in vivo molecular toxicity with embryonic zebrafish inferred by oxidative stress and apoptosis. BaP was found to induce morphological and physiological abnormalities like delayed hatching (p < 0.05). Computational analysis demonstrated the high-affinity interaction of BaP with the zebrafish hatching enzyme (ZHE1) with Arg, Cys, Ala, Tyr, and Phe located at the active site revealing the influence of BaP on delayed hatching due to alteration of the enzyme structure. RT-PCR analysis revealed significant down-regulation of the skeletal genes Sox9a, SPP1/OPN, and Col1a1 (p < 0.05) genes. The cellular investigations unraveled that the toxicity of BaP extends to the skeletal regions of zebrafish (head, backbone, and tail) because of the elicited oxidative stress leading to apoptosis. The study extended the horizon of understanding of BaP toxicity at the molecular level which will enhance the indulgent and designing of techniques for better ecological sustainability.

  View details for DOI 10.1016/j.scitotenv.2021.147989

  View details for Web of Science ID 000677550500004

  View details for PubMedID 34323819

• A unique view of SARS-CoV-2 through the lens of ORF8 protein. Computers in biology and medicine Hassan, S. S., Aljabali, A. A., Panda, P. K., Ghosh, S., Attrish, D., Choudhury, P. P., Seyran, M., Pizzol, D., Adadi, P., Abd El-Aziz, T. M., Soares, A., Kandimalla, R., Lundstrom, K., Lal, A., Azad, G. K., Uversky, V. N., Sherchan, S. P., Baetas-da-Cruz, W., Uhal, B. D., Rezaei, N., Chauhan, G., Barh, D., Redwan, E. M., Dayhoff, G. W., Bazan, N. G., Serrano-Aroca, Á., El-Demerdash, A., Mishra, Y. K., Palu, G., Takayama, K., Brufsky, A. M., Tambuwala, M. M. 2021; 133: 104380

  Abstract

  Immune evasion is one of the unique characteristics of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) attributed to its ORF8 protein. This protein modulates the adaptive host immunity through down-regulation of MHC-1 (Major Histocompatibility Complex) molecules and innate immune responses by surpassing the host's interferon-mediated antiviral response. To understand the host's immune perspective in reference to the ORF8 protein, a comprehensive study of the ORF8 protein and mutations possessed by it have been performed. Chemical and structural properties of ORF8 proteins from different hosts, such as human, bat, and pangolin, suggest that the ORF8 of SARS-CoV-2 is much closer to ORF8 of Bat RaTG13-CoV than to that of Pangolin-CoV. Eighty-seven mutations across unique variants of ORF8 in SARS-CoV-2 can be grouped into four classes based on their predicted effects (Hussain et al., 2021) [1]. Based on the geo-locations and timescale of sample collection, a possible flow of mutations was built. Furthermore, conclusive flows of amalgamation of mutations were found upon sequence similarity analyses and consideration of the amino acid conservation phylogenies. Therefore, this study seeks to highlight the uniqueness of the rapidly evolving SARS-CoV-2 through the ORF8.

  View details for DOI 10.1016/j.compbiomed.2021.104380

  View details for PubMedID 33872970

  View details for PubMedCentralID PMC8049180

• Overview of key molecular and pharmacological targets for diabetes and associated diseases LIFE SCIENCES Shahcheraghi, S., Aljabali, A. A. A., Al Zoubi, M. S., Mishra, V., Charbe, N. B., Haggag, Y. A., Shrivastava, G., Almutary, A. G., Alnuqaydan, A. M., Barh, D., Dua, K., Chellappan, D. K., Gupta, G., Lotfi, M., Serrano-Aroca, A., Bahar, B., Mishra, Y., Takayama, K., Panda, P., Bakshi, H. A., Tambuwala, M. M. 2021; 278: 119632

  Abstract

  Diabetes epidemiological quantities are demonstrating one of the most important communities' health worries. The essential diabetic difficulties are including cardiomyopathy, nephropathy, inflammation, and retinopathy. Despite developments in glucose decreasing treatments and drugs, these diabetic complications are still ineffectively reversed or prohibited. Several signaling and molecular pathways are vital targets in the new therapies of diabetes. This review assesses the newest researches about the key molecules and signaling pathways as targets of molecular pharmacology in diabetes and diseases related to it for better treatment based on molecular sciences. The disease is not cured by current pharmacological strategies for type 2 diabetes. While several drug combinations are accessible that can efficiently modulate glycemia and mitigate long-term complications, these agents do not reverse pathogenesis, and in practice, they are not established to modify the patient's specific molecular profiling. Therapeutic companies have benefited from human genetics. Genome exploration, which is agnostic to the information that exists, has revealed tens of loci that impact glycemic modulation. The physiological report has begun to examine subtypes of diseases, illustrate heterogeneity and propose biochemical therapeutic pathways.

  View details for DOI 10.1016/j.lfs.2021.119632

  View details for Web of Science ID 000663324600002

  View details for PubMedID 34019900

• Determining factors for the nano-biocompatibility of cobalt oxide nanoparticles: proximal discrepancy in intrinsic atomic interactions at differential vicinage GREEN CHEMISTRY Verma, S. K., Panda, P., Kumari, P., Patel, P., Arunima, A., Jha, E., Husain, S., Prakash, R., Hergenroder, R., Mishra, Y., Ahuja, R., Varma, R. S., Suar, M. 2021; 23 (9): 3439-3458

  View details for DOI 10.1039/d1gc00571e

  View details for Web of Science ID 000642276200001

• One dimensional Au-ZnO hybrid nanostructures based CO₂ detection: Growth mechanism and role of the seed layer on sensing performance SENSORS AND ACTUATORS B-CHEMICAL Gonzalez-Garnica, M., Galdamez-Martinez, A., Malagon, F., Ramos, C. D., Santana, G., Abolhassani, R., Panda, P., Kaushik, A., Mishra, Y., Karthik, T. V. K., Dutt, A. 2021; 337

  View details for DOI 10.1016/j.snb.2021.129765

  View details for Web of Science ID 000640388500005

• Intrinsic atomic interaction at molecular proximal vicinity infer cellular biocompatibility of antibacterial nanopepper NANOMEDICINE Jha, E., Panda, P., Patel, P., Kumari, P., Mohanty, S., Parashar, S. S., Ahuja, R., Verma, S. K., Suar, M. 2021; 16 (4): 307-322

  Abstract

  Aim: Fabrication of nanopepper (NP) for antibacterial application and elucidation of its molecular and cellular biocompatibility. Materials & methods: Synthesis of NP was achieved using a high-energy ball milling method. Following characterization, its antibacterial activity and cellular and molecular biocompatibility were evaluated in vitro by experimental and computational approaches. Results: A total of 15 h of milling pepper produced NP with a size of 44 ± 12 nm and zeta potential of -22 ± 12 mV. Bulk pepper and NP showed antibacterial activity and an LC50 of 1.9 μM and 2.1 μM in HCT116 colon cells. Components of pepper, piperine and β-caryophyllene were found to interact with superoxide dismutase [Cu-Zn] and apoptotic protease-activating factor-1-caspase-9 through different amino acids via H-bonds. Conclusion: NP exhibits significant antibacterial activity with cellular biocompatibility due to intrinsic atomic interaction. Aim: Fabrication of nanopepper (NP) for antibacterial application and elucidation of its molecular and cellular biocompatibility. Materials & methods: Synthesis of NP was achieved using a high-energy ball milling method. Following characterization, its antibacterial activity and cellular and molecular biocompatibility were evaluated in vitro by experimental and computational approaches. Results: A total of 15 h of milling pepper produced NP with a size of 44 ± 12 nm and zeta potential of -22 ± 12 mV. Bulk pepper and NP showed antibacterial activity and an LC50 of 1.9 μM and 2.1 μM in HCT116 colon cells. Components of pepper, piperine and β-caryophyllene were found to interact with superoxide dismutase [Cu-Zn] and apoptotic protease-activating factor-1-caspase-9 through different amino acids via H-bonds. Conclusion: NP exhibits significant antibacterial activity with cellular biocompatibility due to intrinsic atomic interaction.

  View details for DOI 10.2217/nnm-2020-0395

  View details for Web of Science ID 000612133700001

  View details for PubMedID 33501847

• Molecular intrinsic proximal interaction infer oxidative stress and apoptosis modulated <i>in vivo</i> biocompatibility of <i>P.niruri</i> contrived antibacterial iron oxide nanoparticles with zebra fish ENVIRONMENTAL POLLUTION Sheel, R., Kumari, P., Panda, P., Ansari, M., Patel, P., Singh, S., Kumari, B., Sarkar, B., Mallick, M., Verma, S. K. 2020; 267: 115482

  Abstract

  Extensive use of magnetic iron oxide (magnetite) nanoparticles (IONP) has raised concerns about their biocompatibility. It has also stimulated the search for its green synthesis with greater biocompatibility. Addressing the issue, this study investigates the molecular nanotoxicity of IONP with embryonic and adult zebrafish, and reveal novel green fabrication of iron oxide nanoparticles (P-IONP) using medicinal plant extract of Phyllanthus niruri. The synthesized P-IONP was having a size of 42 ± 08 nm and a zeta potential of -38 ± 06 mV with hydrodynamic diameter of 109 ± 09 nm and 90emu/g magnetic saturation value. High antibacterial efficacy of P-IONP was found against E.coli. Comparative in vivo biocompatibility assessment with zebrafish confirmed higher biocompatibility of P-IONP compared to commercial C-IONP in the relevance of mortality rate, hatching rate, heart rate, and morphological abnormalities. LC50 of P-IONP and C-IONP was 202 μg/ml and 126 μg/ml, respectively. Molecular nano-biocompatibility analysis revealed the phenomenon as an effect of induced apoptosis lead by dysregulation of induced oxidative stress due to structural and functional influence of IONP to Sod1 and Tp53 proteins through intrinsic atomic interaction.

  View details for DOI 10.1016/j.envpol.2020.115482

  View details for Web of Science ID 000595078600014

  View details for PubMedID 32889517

• 2D g-C₃N₄ monolayer for amino acids sequencing APPLIED SURFACE SCIENCE Zhao, X., Panda, P., Singh, D., Yang, X., Mishra, Y., Ahuja, R. 2020; 528

  View details for DOI 10.1016/j.apsusc.2020.146609

  View details for Web of Science ID 000576738700001

• Core-shell nanostructures: perspectives towards drug delivery applications JOURNAL OF MATERIALS CHEMISTRY B Kumar, R., Mondal, K., Panda, P., Kaushik, A., Abolhassani, R., Ahuja, R., Rubahn, H., Mishra, Y. 2020; 8 (39): 8992-9027

  Abstract

  Nanosystems have shown encouraging outcomes and substantial progress in the areas of drug delivery and biomedical applications. However, the controlled and targeted delivery of drugs or genes can be limited due to their physicochemical and functional properties. In this regard, core-shell type nanoparticles are promising nanocarrier systems for controlled and targeted drug delivery applications. These functional nanoparticles are emerging as a particular class of nanosystems because of their unique advantages, including high surface area, and easy surface modification and functionalization. Such unique advantages can facilitate the use of core-shell nanoparticles for the selective mingling of two or more different functional properties in a single nanosystem to achieve the desired physicochemical properties that are essential for effective targeted drug delivery. Several types of core-shell nanoparticles, such as metallic, magnetic, silica-based, upconversion, and carbon-based core-shell nanoparticles, have been designed and developed for drug delivery applications. Keeping the scope, demand, and challenges in view, the present review explores state-of-the-art developments and advances in core-shell nanoparticle systems, the desired structure-property relationships, newly generated properties, the effects of parameter control, surface modification, and functionalization, and, last but not least, their promising applications in the fields of drug delivery, biomedical applications, and tissue engineering. This review also supports significant future research for developing multi-core and shell-based functional nanosystems to investigate nano-therapies that are needed for advanced, precise, and personalized healthcare systems.

  View details for DOI 10.1039/d0tb01559h

  View details for Web of Science ID 000577910400004

  View details for PubMedID 32902559

• Biocompatible biogenic silver nanoparticles interact with caspases on an atomic level to elicit apoptosis NANOMEDICINE Kumari, S., Kumari, P., Panda, P. K., Patel, P., Jha, E., Mallick, M., Suar, M., Verma, S. K. 2020; 15 (22): 2119-2132

  View details for DOI 10.2217/nnm-2020-0138

  View details for Web of Science ID 000568280200001

• Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide SUSTAINABLE ENERGY & FUELS Khossossi, N., Benhouria, Y., Naqvi, S. R., Panda, P. K., Essaoudi, I., Ainane, A., Ahuja, R. 2020; 4 (9): 4538-4546

  View details for DOI 10.1039/d0se00709a

  View details for Web of Science ID 000563991800015

• Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteries ACS APPLIED ENERGY MATERIALS Khossossi, N., Panda, P., Singh, D., Shukla, V., Mishra, Y., Essaoudi, I., Ainane, A., Ahuja, R. 2020; 3 (8): 7306-7317

  View details for DOI 10.1021/acsaem.0c00492

  View details for Web of Science ID 000563784400010

• Molecules versus Nanoparticles: Identifying a Reactive Molecular Intermediate in the Synthesis of Ternary Coinage Metal Chalcogenides INORGANIC CHEMISTRY Gahlot, S., Jeanneau, E., Singh, D., Panda, P., Mishra, Y., Ahuja, R., Ledoux, G., Mishra, S. 2020; 59 (11): 7727-7738

  Abstract

  The identification of reactive intermediates during molecule-to-nanoparticle (NP) transformation has great significance in comprehending the mechanism of NP formation and, therefore, optimizing the synthetic conditions and properties of the formed products. We report here the room temperature (RT) synthesis of AgCuSe NPs from the reaction of di-tert-butyl selenide with trifluoroacetates (TFA) of silver(I) and copper(II). The isolation and characterization of a molecular species during the course of this reaction, [Ag2Cu(TFA)4(tBu2Se)4] (1), which shows extraordinary reactivity and interesting thermochromic behavior (blue at 0 °C and green at RT), confirmed that ternary metal selenide NPs are formed via this intermediate species. Similar reactions with related dialkyl chalcogenide R2E resulted in the isolation of molecular species of similar composition, [Ag2Cu(TFA)4(R2E)4] [R = tBu, E = S (2); R = Me, E = Se (3); R = Me, E = S (4)], which are stable at RT but can be converted to ternary metal chalcogenides at elevated temperature. Density functional theory calculations confirm the kinetic instability of 1 and throw light on its thermochromic properties.

  View details for DOI 10.1021/acs.inorgchem.0c00758

  View details for Web of Science ID 000538336400035

  View details for PubMedID 32412247

• Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal-semiconductor hybrid 2D materials CATALYSIS SCIENCE & TECHNOLOGY Singh, D., Panda, P., Khossossi, N., Mishra, Y., Ainane, A., Ahuja, R. 2020; 10 (10): 3279-3289

  View details for DOI 10.1039/d0cy00420k

  View details for Web of Science ID 000538156300011

• Green synthesized MgO nanoparticles infer biocompatibility by reducing in vivo molecular nanotoxicity in embryonic zebrafish through arginine interaction elicited apoptosis. The Science of the total environment Verma, S. K., Nisha, K., Panda, P. K., Patel, P., Kumari, P., Mallick, M. A., Sarkar, B., Das, B. 2020; 713: 136521

  Abstract

  Increasing demand for magnesium oxide (MgO) nanoparticles (NP) due to their extensive use in different physical and biological applications has raised concern on their biocompatibility and toxicity to human health and ecological safety. This has instigated quest for detailed information on their toxicity mechanism, along with ecofriendly synthesis as a potential solution. This study explores the toxicity of MgO NP at the molecular level using embryonic zebrafish (Danio rerio) and depicts the green synthesis of MgO (G-MgO) NP using the extract from a medicinal plant Calotropis gigantea. Synthesized G-MgO NP were characterized using microscopy, spectroscopy, and dynamic light scattering. Stable 55 ± 10 nm sized MgO NP were generated with a zeta potential of 45 ± 15 mV and hydrodynamic size 110 ± 20 nm. UV-Vis spectrum showed a standard peak at 357 nm. Comparative cellular toxicity analysis showed higher biocompatibility of G-MgO NP compared to MgO NP with reference to the morphological changes, notochord development, and heartbeat rate in embryonic zebrafish LC50 of G-MgO NP was 520 μg/mL compared to 410 μg/mL of MgO NP. Molecular toxicity investigation revealed that the toxic effects of MgO NP was mainly due to the influential dysregulation in oxidative stress leading to apoptosis because of the accumulation and internalization of nanoparticles and their interaction with cellular proteins like Sod1 and p53, thereby affecting structural integrity and functionality. The study delineated the nanotoxicity of MgO NP and suggests the adoption and use of new green methodology for future production.

  View details for DOI 10.1016/j.scitotenv.2020.136521

  View details for PubMedID 31951838

• Strain-Engineered Metal-Free h-B₂O Monolayer as a Mechanocatalyst for Photocatalysis and Improved Hydrogen Evolution Reaction JOURNAL OF PHYSICAL CHEMISTRY C Zhao, X., Yang, X., Singh, D., Panda, P., Luo, W., Li, Y., Ahuja, R. 2020; 124 (14): 7884-7892

  View details for DOI 10.1021/acs.jpcc.0c00834

  View details for Web of Science ID 000526331500032

• Selective <i>in vivo</i> molecular and cellular biocompatibility of black peppercorns by piperine-protein intrinsic atomic interaction with elicited oxidative stress and apoptosis in zebrafish eleuthero embryos ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY Patel, P., Panda, P., Kumari, P., Singh, P., Nandi, A., Mallick, M. A., Das, B., Suar, M., Verma, S. K. 2020; 192: 110321

  Abstract

  Day to day consumption of black pepper raise concern about the detailed information about their medicinal, pharmaceutical values and knowledge about the biocompatibility with respect to ecosystem. This study investigates the in vivo selective molecular biocompatibility of its seed cover (SC) and seed core (SP) powder extract using embryonic zebrafish model. Gas chromatography mass spectrometry (GCMS) analysis of the extract prepared by grinding showed presence of different components with "piperine" as principle component. Biocompatibility analysis showed dose and time dependent selective effect of SC and SP with LC50 of 30.4 μg/ml and 35.6 μg/ml, respectively on survivability, hatching and heartbeat rate in embryonic zebrafish. Mechanistic investigation elucidated it as effect of accumulation and internalization of black pepper leading to their influence on structure and function of cellular proteins hatching enzyme (he1a), superoxide dismutase (sod1) and tumor protein (tp53) responsible for delayed hatching, oxidative stress induction and apoptosis. The study provided insight to selective biocompatibility of black pepper expedient to produce higher quality spices with respect to pharmaceutical, clinical and environmental aspects.

  View details for DOI 10.1016/j.ecoenv.2020.110321

  View details for Web of Science ID 000518502300024

  View details for PubMedID 32061978

• Van der Waals induced molecular recognition of canonical DNA nucleobases on a 2D GaS monolayer PHYSICAL CHEMISTRY CHEMICAL PHYSICS Singh, D., Panda, P., Mishra, Y., Ahuja, R. 2020; 22 (12): 6706-6715

  Abstract

  In the present study, we systematically investigated the adsorption mechanism of canonical DNA nucleobases and their two nucleobase pairs on a single-layer gallium sulfide (GaS) substrate using DFT+D3 methods. The GaS substrate has chemical interactions with molecules 0.02 |e| 0.11 |e| from molecules to the monolayer GaS surface. Due to the chemical interactions of adenine, cytosine, guanine, and thymine on the monolayer GaS surface, the work function is decreased by 0.69, 0.60, 0.97, and 0.20 eV, respectively. It is displayed that the bandgap of the monolayer GaS sheet can be significantly affected as induced molecular electronic states tend to appear near the Fermi level region due to chemical and physisorption mechanism. We have also investigated the transport properties of DNA nucleobases, namely, AT and GC pair molecules on the GaS surface, which shows significant reduction in the zero-bias transmission spectra. Moreover, with and without DNA nucleobases, namely, AT and GC pair molecules' absorptions on the GaS surface, clearly expressed in terms of distinct current signals, can be observed as ON and OFF states for this device. The distinctive nucleobase adsorption energies and different I-V responses may serve as potential probes for the selective detection of nucleobase molecules in imminent DNA sequencing applications based on a monolayer GaS surface.

  View details for DOI 10.1039/c9cp06418d

  View details for Web of Science ID 000526715200017

  View details for PubMedID 32162626

• Carbon-phosphide monolayer with high carrier mobility and perceptible <i>I</i>-<i>V</i> response for superior gas sensing NEW JOURNAL OF CHEMISTRY Singh, D., Shukla, V., Panda, P., Mishra, Y., Rubahn, H., Ahuja, R. 2020; 44 (9): 3777-3785

  View details for DOI 10.1039/c9nj06447h

  View details for Web of Science ID 000519200700025

• Necklace-like Nitrogen-Doped Tubular Carbon 3D Frameworks for Electrochemical Energy Storage ADVANCED FUNCTIONAL MATERIALS Yuksel, R., Buyukcakir, O., Panda, P., Lee, S., Jiang, Y., Singh, D., Hansen, S., Adelung, R., Mishra, Y., Ahuja, R., Ruoff, R. S. 2020; 30 (10)

  View details for DOI 10.1002/adfm.201909725

  View details for Web of Science ID 000507933300001

• Electronic and optical properties of a structural defect in 2D MgF₂ monolayer Mahida, H. R., Singh, D., Panda, P., Sonvane, Y., Thakor, P. B., Ahuja, R. edited by Shekhawat, M. S., Bhardwaj, S., Suthar, B. AMER INST PHYSICS. 2020

  View details for DOI 10.1063/5.0001971

  View details for Web of Science ID 000557899502089

• Progress in supercapacitors: roles of two dimensional nanotubular materials NANOSCALE ADVANCES Panda, P., Grigoriev, A., Mishra, Y., Ahuja, R. 2020; 2 (1): 70-108

  Abstract

  Overcoming the global energy crisis due to vast economic expansion with the advent of human reliance on energy-consuming labor-saving devices necessitates the demand for next-generation technologies in the form of cleaner energy storage devices. The technology accelerates with the pace of developing energy storage devices to meet the requirements wherever an unanticipated burst of power is indeed needed in a very short time. Supercapacitors are predicted to be future power vehicles because they promise faster charging times and do not rely on rare elements such as lithium. At the same time, they are key nanoscale device elements for high-frequency noise filtering with the capability of storing and releasing energy by electrostatic interactions between the ions in the electrolyte and the charge accumulated at the active electrode during the charge/discharge process. There have been several developments to increase the functionality of electrodes or finding a new electrolyte for higher energy density, but this field is still open to witness the developments in reliable materials-based energy technologies. Nanoscale materials have emerged as promising candidates for the electrode choice, especially in 2D sheet and folded tubular network forms. Due to their unique hierarchical architecture, excellent electrical and mechanical properties, and high specific surface area, nanotubular networks have been widely investigated as efficient electrode materials in supercapacitors, while maintaining their inherent characteristics of high power and long cycling life. In this review, we briefly present the evolution, classification, functionality, and application of supercapacitors from the viewpoint of nanostructured materials to apprehend the mechanism and construction of advanced supercapacitors for next-generation storage devices.

  View details for DOI 10.1039/c9na00307j

  View details for Web of Science ID 000508943100002

  View details for PubMedID 36133979

  View details for PubMedCentralID PMC9419609

• Landscape of ROD9 Island: Functional annotations and biological network of hypothetical proteins in Salmonella enterica. Computational biology and chemistry Soni, N., Swain, S. K., Kant, R., Singh, A., Ravichandran, R., Verma, S. K., Panda, P. K., Suar, M. 2019; 83: 107110

  Abstract

  Salmonella, an Enterobacteria is a therapeutically important pathogen for the host. The advancement of genome sequencing of S. enterica serovar Enteritidis have identified a distinct ROD9 pathogenic island, imparting virulence. The occurrence of 17 ROD9 hypothetical proteins, necessitates subsequent bioinformatics approach for structural and functional aspects of protein-protein relations or networks in different pathogenic phenotypes express. A collective analysis using predictive bioinformatics tools that includes NCBI-BLASTp and BLAST2GO annotated the motif patterns and functional significance. The VFDB identified 10 virulence proteins at both genomic and metagenomic level. Phylogenetic analysis revealed a divergent and convergent relationship between 17 ROD9 and 41 SP-1 proteins. Here, combining a comprehensive approach from sequence based, motif recognitions, domain identification, virulence ability to structural modelling provides a precise function to ROD9 proteins biological network, for which no experimental information is available.

  View details for DOI 10.1016/j.compbiolchem.2019.107110

  View details for PubMedID 31445418

• Facile synthesized novel hybrid graphene oxide/cobalt ferrite magnetic nanoparticles based surface coating material inhibit bacterial secretion pathway for antibacterial effect MATERIALS SCIENCE AND ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS Arun, T., Verma, S. K., Panda, P., Joseyphus, R., Jha, E., Akbari-Fakhrabadi, A., Sengupta, P., Ray, D. K., Benitha, V. S., Jeyasubramanyan, K., Satyam, P. 2019; 104: 109932

  Abstract

  Nanomaterial based paints are in current demand in the area of surface protective coatings due to the significant advances made to improve their antibacterial and anticorrosion characteristics. In this work, we have developed magnetic graphene oxide (MGO) paint with the incorporation of cobalt ferrite (CF) and graphene oxide (GO) along with paint materials by using high energy ball milling (HEBM). Morphological, elemental and functional analysis of the MGO paint is studied with ESEM, AFM, Raman, FTIR spectroscopy. EDS and PIXE methods are used for elemental analysis. Thermal analysis shows that the MGO film was stable up to 100 °C. The saturation magnetization of CF MNP is observed as 76 emu/g and it is reduced to 12 emu/g for MGP paint. The detailed antibacterial study of the prepared MGO paint has performed with S. typhimurium and E. coli. The dead-live assessment shows the dead population for S. typhimurium is superior up to 82% whereas it is 20% for E. coli. The morphological damage of bacterial cells is studied using SEM technique. Flow cytometry analysis of reactive oxygen species (ROS) generation experiments and computational analysis supported the proposed mechanism of induced ROS for the damage of bacterial membrane via interaction of GO and CF with bacterial proteins leading to alteration in their functionality. The observed results indicate that the prepared MGO paint could be a better candidate in the area of nano paint for surface protective coatings.

  View details for DOI 10.1016/j.msec.2019.109932

  View details for Web of Science ID 000487569300089

  View details for PubMedID 31499934

• Intrinsic molecular insights to enhancement of biogas production from kitchen refuse using alkaline-microwave pretreatment SCIENTIFIC REPORTS Singh, P., Verma, S. K., Ojha, S., Panda, P., Srichandan, H., Jha, E., Mishra, S. 2019; 9: 5968

  Abstract

  The current study analyzed and optimized the concentration of NaOH for alkaline pretreatment of kitchen refuse for biogas production. Also, the benefits of microwave assistance in enhanced biogasification of kitchen refuse were evaluated. The TS, VS and structural changes were compared using standard experimental techniques. Molecular dynamics was investigated for the molecular level changes leading to higher biogasification in NaOHmicrowave combined pretreatment. The methane and biogas yields were calculated to validate the benefits of microwave assistance in efficient biogasification. The NaOH-microwave combined pretreatment showed higher VS production. Microwave treatment degraded and removed lignin more efficiently. Molecular dynamics studies revealed the induction of configurational instability in lignin and cellulose molecules with variable temperatures. The methane and biogas production increased with 6% NaOH concentration, and decreased at higher NaOH concentration till 10%. Microwave assistance declined the required NaOH concentration further to 4%. Thus, as compared to 6% NaOH concentration required for an efficient pretreatment, the kitchen refuse was efficiently pretreated with 4% NaOH concentration when combined with a 30 min duration microwaving. The experimental and computational data provided a detailed analysis proposing an optimized, novel and promising method to pretreat kitchen refuse for efficient and enhanced biogas production.

  View details for DOI 10.1038/s41598-019-42471-9

  View details for Web of Science ID 000464342100007

  View details for PubMedID 30979920

  View details for PubMedCentralID PMC6461693

• Altered electrical properties with controlled copper doping in ZnO nanoparticles infers their cytotoxicity in macrophages by ROS induction and apoptosis CHEMICO-BIOLOGICAL INTERACTIONS Das, B., Verma, S. K., Das, T., Panda, P., Parashar, K., Suar, M., Parashar, S. S. 2019; 297: 141-154

  Abstract

  The present study reports the regulation of cytotoxicity of Cu doped ZnO nanoparticles in macrophages (RAW 264.7) due to altered physiochemical properties changes like electrical properties by controlled doping of Cu in ZnO. Cu-doped ZnO nanoparticles were prepared by High Energy Ball Milling technique (HEBM) and formed single phase Zn1-xCuxO (x = 0.0, 0.01, 0.02, 0.03) were called as pure ZnO, Cu1%, 2%, 3% respectively. Hexagonal wurtzite structure with size range of 22-26 nm was verified. FE-SEM with EDX analysis indicated the Cu doping effect on the surface morphology of ZnO. Zeta potential of Zn1-xCuxO was found to be elevated with increase in doping percentage of Cu (-36.6 mV to +18.2 mV). Dielectric constant was found to be decreased with increasing doping percentage. Increase in doping percentage enhanced cytotoxicity of Zn1-xCuxO in macrophages with LC50 of 62 μg/ml, 51 μg/ml, 40 μg/ml, 32 μg/ml. Granularity change of macrophages suggested doping influenced cellular uptake as consequence of zeta potential and dielectric properties changes. 3% Cu doped ZnO shown a higher ROS signal and apoptosis than 2% and 1% Cu doping with exhibition of ROS scavenging nature leading to apoptosis of prepared Cu doped ZnO nanoparticles. Our findings revealed mechanism of cytotoxicity of Zn1-xCuxO as a consequence of alteration in electric properties eliciting ROS scavenging leading to higher apoptosis with increasing doping percentage of Cu in ZnO.

  View details for DOI 10.1016/j.cbi.2018.11.004

  View details for Web of Science ID 000452715400016

  View details for PubMedID 30419219

• Molecular insight to influential role of Hha-TomB toxin-antitoxin system for antibacterial activity of biogenic silver nanoparticles. Artificial cells, nanomedicine, and biotechnology Paul, P., Verma, S., Kumar Panda, P., Jaiswal, S., Sahu, B. R., Suar, M. 2018; 46 (sup3): S572-S584

  Abstract

  Emergence of silver nanoparticles (AgNPs) as a potent antibacterial agent for clinical application has raised attention towards its mode of action and needs detailed understanding of the mechanism. The current study investigates the influential role of Hha-TomB toxin-antitoxin system in determination of AgNPs antibacterial activity. AgNPs were synthesized by biogenic process using bacterial supernatant and were characterized for their physiochemical properties. Microbiological and computational assays like molecular docking, growth curve analysis, live/dead assay, oxidative stress and apoptosis assay were performed with wild type (WT) and mutants (Δhha, ΔtomB) strains treated with AgNPs for elucidation of mechanism. Stable AgNPs having size 30-40 nm and zeta potential -32 ± 09 mV were synthesized. AgNPs have shown significant antibacterial activity against S. typhimurium. Influential role of Hha-TomB TA proteins was observed in antibacterial effect by their altered expression level change in ROS level and programmed cell death. Molecular investigation elucidated the effect of AgNPs as consequence of their interaction with cellular proteins with different amino acids via hydrophobic interaction leading to alteration of cellular metabolic processes like ROS induction and apoptosis causing ultimate death. The study provided a detail illustration of Hha-TomB TA system influence on antibacterial mechanism of AgNPs for wide spectrum clinical application.

  View details for DOI 10.1080/21691401.2018.1503598

  View details for PubMedID 30444141

• Molecular insights to alkaline based bio-fabrication of silver nanoparticles for inverse cytotoxicity and enhanced antibacterial activity MATERIALS SCIENCE AND ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS Verma, S. K., Jha, E., Panda, P., Thirumurugan, A., Patro, S., Parashar, S. S., Suar, M. 2018; 92: 807-818

  Abstract

  High demand for silver nanoparticles due to their extensive applications in different field has raised need of eco-friendly green synthesis with determined biomedical effects. This study proposes a novel rapid controlled alkaline based green synthesis of antibacterial silver nanoparticles from Calotropis gigantea for reduced cytotoxic effects. Silver nanoparticles termed as FAg, FAg1N, and FAg5N were synthesized with the help of floral extract of Calotropis gigantea as reducing and capping agent in presence of UV light and NaOH for catalysis and were characterized for their physiochemical properties by FESEM, DLS, UV-Visible spectrophotometry and FTIR. Facile synthesized Silver nanoparticles FAg1N and FAg5N showed enhanced antibacterial effects than FAg with increased NaOH concentration. Cytotoxic effect was found to be reduced at optimized alkaline conditioned FAg1N than FAg and FAg5N. Molecular dynamics study depicted the significant role of configurational change in "Calotropin" at variable alkalinity for controlling the size and physiological properties of synthesized AgNPs. The mechanism of cytotoxicity was revealed as consequences of variability in the interaction of Sod1 and P53 proteins with AgNPs surface for oxidative stress induction and programmed cell death.

  View details for DOI 10.1016/j.msec.2018.07.037

  View details for Web of Science ID 000445309700082

  View details for PubMedID 30184810

• Molecular insight to <i>in vitro</i> biocompatibility of phytofabricated copper oxide nanoparticles with human embryonic kidney cells NANOMEDICINE Kumari, P., Panda, P., Jha, E., Pramanik, N., Nisha, K., Kumari, K., Soni, N., Mallick, M., Verma, S. K. 2018; 13 (19): 2415-2433

  Abstract

  To investigate the biocompatibility of green synthesized copper oxide nanoparticles (CuO Np) using floral extract of Calotropis gigantea in room condition.Green synthesized and characterized CuO Np was evaluated for their cellular and molecular biocompatibility by experimentally and computational molecular docking.Synthesized CuO NP was found to have a size 32 ± 09 nm with ζ potential -35 ± 12 mV. LC50 value was found to be 190 μg/ml. In vitro and in silico cytotoxicity analysis with HEK293 cells revealed the cytotoxic effect of CuO Np as consequences of interaction with histidine and arginine amino acid residues of Sod3 and p53 proteins via hydrogen bond of length 3.09 and 3.32 Å leading to oxidative stress ensuing toward apoptosis and cell cycle arrest.The outcomes proved the synthesized material as an alternative to the conventional method of synthesizing copper nanoparticles for biomedical and clinical applications.

  View details for DOI 10.2217/nnm-2018-0175

  View details for Web of Science ID 000450853900004

  View details for PubMedID 30251920

• In Vivo Molecular Toxicity Profile of Dental Bioceramics in Embryonic Zebrafish (<i>Danio rerio</i>) CHEMICAL RESEARCH IN TOXICOLOGY Makkar, H., Verma, S. K., Panda, P., Jha, E., Das, B., Mukherjee, K., Suar, M. 2018; 31 (9): 914-923

  Abstract

  The investigation of the biocompatibility of potential and commercially available dental material is a major challenge in dental science. This study demonstrates that the zebrafish model is a novel in vivo model for investigating the biocompatibility of dental materials. Two commercially available dental materials, mineral trioxide aggregate (MTA) and Biodentine, were assessed for their biocompatibility. The biocompatibility analysis was performed in embryonic zebrafish with the help of standard toxicity assays measuring essential parameters such as survivability and hatching. The mechanistic and comparative analysis of toxicity was performed by oxidative stress analysis by measuring ROS induction and apoptosis in zebrafish exposed to dental materials at different concentrations. The molecular investigation at the protein level was done by a computational approach using in silico molecular docking and pathway analysis. The toxicity analysis showed a significant reduction in hatching and survivability rates along with morphological malformations with an increase in the concentration of exposed materials. ROS and apoptosis assay results revealed a greater biocompatibility of Biodentine as compared to that of MTA which was concentration-dependent. In silico analysis showed the significant role of the tricalcium silicate-protein ( Sod1, tp53, RUNX2B) interaction in an exhibition of toxicity. The study provides a new vision and standard in dental material sciences for assessing the biocompatibility of potential novel and commercially available dental materials.

  View details for DOI 10.1021/acs.chemrestox.8b00129

  View details for Web of Science ID 000445165200015

  View details for PubMedID 30058326

• Molecular aspect of silver nanoparticles regulated embryonic development in Zebrafish (<i>Danio rerio</i>) by Oct-4 expression CHEMOSPHERE Sarkar, B., Verma, S. K., Akhtar, J., Netam, S., Gupta, S., Panda, P., Mukherjee, K. 2018; 206: 560-567

  Abstract

  With the enhancement of commercial manifestation of silver nanoparticles, concerned has risen on their accumulation in aquatic system and consequent effects on fish development and metabolism. In this study, experiments were conducted to assess the impacts of silver nanoparticles on early life cycles of fish considering Zebrafish (Danio rerio) as experimental model. Silver nanoparticles were synthesized through chemical reduction method and characterized through UV-visible spectroscopy, dynamic light scattering (DLS), and HR-TEM. Different sub lethal doses of nanosilver were applied (13.6, 21.6, 42.4, 64, and 128 μgL-1) to post-fertilization phases of Zebrafish embryos and their interaction effects were monitored up to six days period. No significant morphological variations were observed at 13.6, 21.6, 42.4 μgL-1 dose of silver nanoparticles, whereas 64 and 128 μgL-1 exposure dose exhibited bending in myotome, deformity in tail region, somites, notochord and swelling in anterior and posterior region of embryos and larva. Hatching performances analysis elicited highest hatching success in 13.6 and 21.6 μgL-1 doses of silver nanoparticles followed by positive and negative control, whereas exposure dose of 64 and 128 μgL-1 exhibited comparatively lower success. Western blot analysis were conducted on developing hatchlings with Oct4 antibody and at 13.6 and 21.6 μgL-1dose,it showed over expression elucidating stimulatory role of nanosilver in these mentioned doses. In silico analysis depicted a firm interaction of nanosilver with Oct4 revealing their key role in growth stimulation of developing embryos. The study demonstrates the function of nanosilver as a growth promoter rather only as a toxicant in fish metabolic system.

  View details for DOI 10.1016/j.chemosphere.2018.05.018

  View details for Web of Science ID 000436215600063

  View details for PubMedID 29778081

• Molecular insight to size and dose-dependent cellular toxicity exhibited by a green synthesized bioceramic nanohybrid with macrophages for dental applications TOXICOLOGY RESEARCH Makkar, H., Verma, S. K., Panda, P., Pramanik, N., Jha, E., Suar, M. 2018; 7 (5): 959-969

  Abstract

  Improvising bioceramics for enhancing their biocompatibility and physical properties has been a focus area for the dental industry. To further explore this area, this study reports a novel green synthesis and molecular in vitro biocompatibility of calcium aluminosilicate-chitosan nanohybrid (CAS-CH). The nanohybrids were synthesized by using a high energy ball milling (HEBM) technique and then characterized for their physiochemical properties using standard techniques including scanning electron microscopy (SEM) and dynamic light scattering (DLS). In vitro cytotoxicity evaluation of a synthesized nanohybrid was made with a RAW264.7 cell line using cell viability assays, such as, MTT, cellular morphology analysis, induction of oxidative stress, and apoptosis. CAS-CH nanohybrids were synthesized at three milling time points: 1H, 2H, and 3H. With increasing milling time, we found a reduction in sizes of particles and increased zeta potential. Viability of cells was found to be decreased with an increase in concentration. Moreover, toxic effects like ROS generation and apoptosis were reduced with increasing milling time. Computational and experimental analysis elucidated the mechanism of toxicity as a consequence of influential functionality of Sod1 and p53 proteins due to interaction and internalization of the nanohybrids with amino acid residues via hydrogen bonds and hydrophobic interactions. The detailed study depicted a novel way of synthesizing biocompatible bioceramic nanohybrids with a mechanistic insight of its cytotoxicity profile.

  View details for DOI 10.1039/c8tx00112j

  View details for Web of Science ID 000444248700021

  View details for PubMedID 30310673

  View details for PubMedCentralID PMC6116807

• Structural discordance in HIV-1 Vpu from brain isolate alarms amyloid fibril forming behavior- a computational perspective. Journal of theoretical biology Sneha, P., Panda, P. K., Gharemirshamlu, F. R., Bamdad, K., Balaji, S. 2018; 451: 35-45

  Abstract

  HIV-1 being the most widespread type worldwide, its accounts for almost 95% of all infections including HIV associated dementia (HAD) that triggers neurological dysfunction and neurodegeneration in patients. The common features associated with HAD and other neurodegenerative diseases are accumulation of amyloid plaques, neuronal loss and deterioration of cognitive abilities, amongst which amyloid fibrillation is considered to be a hallmark. The success of effective therapeutics lies in the understanding of mechanisms leading to neurotoxicity. Few viral proteins like gp-120 are known to be involved in aggregation and enhancement of viral infectivity while comprehending the neurotoxic role of some other proteins is still underway. In the current study, amyloidogenic potential of HIV-1 Vpu protein from brain isolate is investigated through computational approaches. The aggregation propensity of brain derived HIV-1 Vpu was assessed by several amyloid prediction servers that projected the region 4-35 to be amyloidogenic. The protein structure was modeled and subjected to 70 ns molecular dynamics (MD) simulation to investigate the transformation of α-helical conformation of the predicted aggregate region into β-sheet, proposing the protein's ability to initiate fibril formation that is central to amyloidogenic proteins. The structural features of brain derived HIV-1 Vpu were consistent with the in silico amyloid prediction results that depicts the conformational change in the region 8-28 of which residues Ala8, Ile9, Val10, Ala19, Ile20 and Val21 constitutes β-sheet formation. The α-helix/β-sheet discordance of the predicted region was reflected in the simulation study highlighting the possible structural transition associated with HIV-1 Vpu protein of brain isolate.

  View details for DOI 10.1016/j.jtbi.2018.04.033

  View details for PubMedID 29705491

• Identification of a new alanine racemase in <i>Salmonella</i> Enteritidis and its contribution to pathogenesis GUT PATHOGENS Ray, S., Das, S., Panda, P., Suar, M. 2018; 10: 30

  Abstract

  Non-typhoidal Salmonella (NTS) infections caused primarily by S. Enteritidis and S. Typhimurium particularly in immunocompromised hosts have accounted for a large percentage of fatalities in developed nations. Antibiotics have revolutionized the cure of enteric infections but have also led to the rapid emergence of pathogen resistance. New powerful therapeutics involving metabolic enzymes are expected to be potential targets for combating microbial infections and ensuring effective health management. Therefore, the need for new antimicrobials to fight such health emergencies is paramount. Enteric bacteria successfully evade the gut and colonize their hosts through specialized virulence strategies. An important player, alanine racemase is a key enzyme facilitating bacterial survival.This study aims at understanding the contribution of alanine racemase genes alr, dadX and SEN3897 to Salmonella survival in vitro and in vivo. We have shown SEN3897 to function as a unique alanine racemase in S. Enteritidis which displayed essential alanine racemase activity. Interestingly, the sole presence of this gene in alr dadX double mutant showed a strict dependence on d-alanine supplementation both in vitro and in vivo. However, Alr complementation in d-alanine auxotrophic strain restored the alanine racemase deficiency. The Km and Vmax of SEN3897 was 89.15 ± 10.2 mM, 400 ± 25.6 µmol/(min mg) for l-alanine and 35 ± 6 mM, 132.5 ± 11.3 µmol/(min mg) for d-alanine, respectively. In vitro assays for invasion and survival as well as in vivo virulence assays involving SEN3897 mutant showed attenuated phenotypes. Further, this study also showed attenuation of d-alanine auxotrophic strain in vivo for the development of potential targets against Salmonella that can be investigated further.This study identified a third alanine racemase gene unique in S. Enteritidis which had a potential effect on survival and pathogenesis in vitro and in vivo. Our results also confirmed that SEN3897 by itself wasn't able to rescue d-alanine auxotrophy in S. Enteritidis which further contributed to its virulence properties.

  View details for DOI 10.1186/s13099-018-0257-6

  View details for Web of Science ID 000438285800002

  View details for PubMedID 30008809

  View details for PubMedCentralID PMC6040060

• Binding Patterns Associated Aβ-HSP60 p458 Conjugate to HLA-DR-DRB Allele of Human in Alzheimer's Disease: An In Silico Approach INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES Padmadas, N., Panda, P., Durairaj, S. 2018; 10 (1): 93-104

  Abstract

  Alzheimer's disease (AD) is a complex, irreversible, progressive brain disorder, which diminishes memory in a slow pace and thinking skills; ranked third by experts. It is a complex disorder that involves numerous cellular and subcellular alterations. The pathogenesis of AD is still unknown, but for better understanding, we proposed an in silico analysis to find out the binding patterns associated with HSP60. Several experimental conclusions have been drawn to understand the actual mechanism behind the forming of aggregation due to misfolding. Protein misfolding disorder is experimentally identified by the accumulation of protein aggregates at the intracellular or extracellular region of brain that adversely affects the cell functioning by disrupting the connection between the cells and ultimately leading to cell death. To unravel the mystery behind the mechanism of AD through computational approach, the current proposal shows the designing of Aß-HSP60 p458 conjugate followed by secondary structure analysis, which is further targeted to HLA-DR-DRB allele of human. The antigenicity of Aß (1-42) peptide is the major concern in our study predicted through PVS server, which provides an insight into the immunogenic behavior of Aß peptide. The mechanism involved in the interaction of HSP60-Aß conjugate with HLA-DR-DRB allele considering the fact that Aß (1-42) is highly immunogenic in human and interactions evoked highly robust T-cell response through MHC class II binding predictions. It was assisted by molecular dynamics simulation of predicted HSP60 structure followed by validation through Ramachandran plot analysis and protein-protein interaction of Aß (1-42) with HSP60.

  View details for DOI 10.1007/s12539-016-0170-y

  View details for Web of Science ID 000426823400009

  View details for PubMedID 27106586

• Mechanistic insight into ROS and neutral lipid alteration induced toxicity in the human model with fins (Danio rerio) by industrially synthesized titanium dioxide nanoparticles TOXICOLOGY RESEARCH Verma, S. K., Jha, E., Panda, P., Mukherjee, M., Thirumurugan, A., Makkar, H., Das, B., Parashar, S. S., Suar, M. 2018; 7 (2): 244-257

  Abstract

  The toxicological impact of TiO2 nanoparticles on the environment and human health has been extensively studied in the last few decades, but the mechanistic details were unknown. In this study, we evaluated the impact of industrially prepared TiO2 nanoparticles on the biological system using zebrafish embryo as an in vivo model. The industrial synthesis of TiO2 nanoparticles was mimicked on the lab scale using the high energy ball milling (HEBM) method by milling bulk TiO2 particles for 5 h, 10 h, and 15 h in an ambient environment. The physiochemical properties were characterized by standard methods like field emission scanning electron microscopy (FESEM), dynamic light scattering (DLS), X-ray diffraction (XRD) and UV-Visible spectroscopy. In vivo cytotoxicity was assessed on zebrafish embryos by the evaluation of their mortality rate and hatching rate. Experimental and computational analysis of reactive oxygen species (ROS) induction, apoptosis, and neutral lipid alteration was done to study the effects on the cellular level of zebrafish larvae. The analysis depicted the change in size and surface charge of TiO2 nanoparticles with respect to the increase in milling time. In silico investigations revealed the significant role of ROS quenching and altered neutral lipid accumulation functionalised by the molecular interaction of respective metabolic proteins in the cytotoxicity of TiO2 nanoparticles with zebrafish embryos. The results reveal the hidden effect of industrially synthesized TiO2 nanoparticle exposure on the alteration of lipid accumulation and ROS in developing zebrafish embryos. Moreover, the assessment provided a detailed mechanistic analysis of in vivo cytotoxicity at the molecular level.

  View details for DOI 10.1039/c7tx00300e

  View details for Web of Science ID 000436017700010

  View details for PubMedID 30090579

  View details for PubMedCentralID PMC6061716

• Molecular aspects of core-shell intrinsic defect induced enhanced antibacterial activity of ZnO nanocrystals. Nanomedicine (London, England) Verma, S. K., Jha, E., Panda, P. K., Das, J. K., Thirumurugan, A., Suar, M., Parashar, S. 2018; 13 (1): 43-68

  Abstract

  To investigate molecular aspects of the antibacterial effect of size-dependent core-shell intrinsic defects of nanocrystalline ZnO synthesized through high energy ball milling technique.Mechanically synthesized and characterized 7, 10 and 15 h milled ZnO nanoparticles were evaluated for antibacterial activity with molecular investigation by computational molecular docking.Synthesized ZnO nanoparticles displayed shrinkage of core and increase of shell with reduction in size of bulk ZnO particles from 250 to 80, 40 and 20 nm and increase in zeta potential up to -19 mV in 7, 10 and 15 h nano ZnO. Antibacterial activity was found increased with decrease in size due to increased reactive oxygen species and membrane damage in bacteria.Synthesized nano ZnO exhibit size-dependent antibacterial action as consequences of interactions with cell membrane proteins via hydrogen bond interaction with amino acid residues followed by internalization, membrane depolarization and induction of reactive oxygen species generation.

  View details for DOI 10.2217/nnm-2017-0237

  View details for PubMedID 29173091

• Rapid Novel Facile Biosynthesized Silver Nanoparticles From Bacterial Release Induce Biogenicity and Concentration Dependent In Vivo Cytotoxicity With Embryonic Zebrafish-A Mechanistic Insight TOXICOLOGICAL SCIENCES Verma, S. K., Jha, E., Panda, P., Mishra, A., Thirumurugan, A., Das, B., Parashar, S. S., Suar, M. 2018; 161 (1): 125-138

  Abstract

  In this study, rapid one step facile synthesis of silver nanoparticles (AgNPs) was done using culture supernatant of two Gram positive (B. thuringiensis and S. aureus) and Gram negative (E. coli and Salmonella typhimurium [STAgNP]) bacterial strains and were termed as "Bacillus thuringiensis," "Staphylococcus aureus," "Escherichia coli," and "STAgNP," respectively. Synthesized AgNPs were well characterized with the help of different standard techniques like FESEM, DLS, UV-Vis spectroscopy, and Fourier transform infrared. Mechanism of AgNPs synthesis was elucidated using in silico approach. In vivo cytotoxicity of synthesized AgNPs was assessed in embryonic Zebrafish model with the help of uptake, oxidative stress, and apoptosis induction experimental assays, and the mechanism was investigated through in silico approach at the molecular level. The result showed successful biosynthesis of 20-40 nm sized AgNPs stable with zeta potential of - 45 to - 35 mV having standard silver nanoparticles SPR peaks due to the interaction of reduced silver particles with amino acid residues of bapA proteins of the bacterial supernatant. In vivo cytotoxicity with embryonic Zebrafish was found to be dependent on biogenicity and concentration of biosynthesized AgNPs as consequence of oxidative stress induction and apoptosis due to the influential regulation of sod1 and tp53 genes clarified by pathway analysis with reference to experimental and computational results. The study suggested that cytotoxicity of biologically synthesized silver nanoparticles from bacteria depends on strain specificity with significant difference in use of Gram positive and Gram negative bacterial strains.

  View details for DOI 10.1093/toxsci/kfx204

  View details for Web of Science ID 000419585200011

  View details for PubMedID 29029321

• Mechanistic Insight into Size-Dependent Enhanced Cytotoxicity of Industrial Antibacterial Titanium Oxide Nanoparticles on Colon Cells Because of Reactive Oxygen Species Quenching and Neutral Lipid Alteration ACS OMEGA Verma, S. K., Jha, E., Panda, P., Thirumurugan, A., Parashar, S. S., Patro, S., Suar, M. 2018; 3 (1): 1244-1262

  Abstract

  This study evaluates the impact of industrially prepared TiO2 nanoparticles on the biological system by using an in vitro model of colon cancer cell lines (HCT116). Industrial synthesis of titanium oxide nanoparticles was mimicked on the lab scale by the high-energy ball milling method by milling bulk titanium oxide particles for 5, 10, and 15 h in an ambient environment. The physiochemical characterization by field emission scanning electron microscopy, dynamic light scattering, and UV-visible spectroscopy revealed alteration in the size and surface charge with respect to increase in the milling time. The size was found to be reduced to 82 ± 14, 66 ± 12, and 42 ± 10 nm in 5, 10, and 15 h milled nano TiO2 from 105 ± 12 nm of bulk TiO2, whereas the zeta potential increased along with the milling time in all biological media. Cytotoxicity and genotoxicity assays performed with HCT116 cell lines by MTT assay, oxidative stress, intracellular lipid analysis, apoptosis, and cell cycle estimation depicted cytotoxicity as a consequence of reactive oxygen species quenching and lipid accumulation, inducing significant apoptosis and genotoxic cytotoxicity. In silico analysis depicted the role of Sod1, Sod2, p53, and VLDR proteins-TiO2 hydrogen bond interaction having a key role in determining the cytotoxicity. The particles exhibited significant antibacterial activities against Escherichia coli and Salmonella typhimurium.

  View details for DOI 10.1021/acsomega.7b01522

  View details for Web of Science ID 000427933200133

  View details for PubMedID 30023799

  View details for PubMedCentralID PMC6044987

• Molecular investigation to RNA and protein based interaction induced <i>in vivo</i> biocompatibility of phytofabricated AuNP with embryonic zebrafish ARTIFICIAL CELLS NANOMEDICINE AND BIOTECHNOLOGY Verma, S. K., Jha, E., Panda, P., Kumari, P., Pramanik, N., Kumari, S., Thirumurugan, A. 2018; 46: S671-S684

  Abstract

  Implication of gold nanoparticles in industrial and day-to-day life products at extensive scale has raised concern about their toxicity to environment and human health. Moreover, quest of new technologies for production of biocompatible nanoparticles increased. This study explores the molecular toxicology of AuNP with enlightenment of their green synthesis using medicinal plant extract as reducing and stabilizing agent. Synthesized CAuNP were characterized for their physiochemical properties by standard techniques like FESEM, TEM, DLS, UV-Vis spectroscopy and FTIR. GCMS analysis revealed the involvement of -OH compounds for CAuNP synthesis. Determined size and zeta potential of CAuNP was found to be 21 ± 08 nm and -24 ± 11 mV with SPR peak at 554 nm. LC50 of CAuNP with zebrafish embryos was 69 ± 12 µg/ml compared to 52 ± 06 µg/ml of AuNP. Gold nanoparticles were found to exhibit concentration dependent morphological abnormalities with acute effect at cellular and molecular level. Experimental and computational analysis depicted the nanotoxicity of gold nanoparticles as a consequence of oxidative stress generation leading to apoptosis due to their influential interaction with Sod1, He1a and tp53 mRNA and proteins. The investigation deciphered the nanotoxicity of gold nanoparticles and suggested the implication of new green methodology for their future productions.

  View details for DOI 10.1080/21691401.2018.1505746

  View details for Web of Science ID 000460141900065

  View details for PubMedID 30311784

• Mechanistic insight to ROS and Apoptosis regulated cytotoxicity inferred by Green synthesized CuO nanoparticles from <i>Calotropis gigantea</i> to Embryonic Zebrafish SCIENTIFIC REPORTS Kumari, P., Panda, P., Jha, E., Kumari, K., Nisha, K., Mallick, M., Verma, S. K. 2017; 7: 16284

  Abstract

  With the rapid development of nanotechnology, much has been anticipated with copper oxide nanoparticles (CuO NP) due to their extensive industrial and commercial application. However, it has raised concern over the environmental safety and human health effects. In this study, CuO nanoparticles were synthesized using the green method with floral extract of Calotropis gigantea and characterized by standard physiochemical techniques like DLS, Zeta potential determination, UV- Visible Spectroscopy, XRD, FTIR, FESEM, and TEM. Mechanistic cytotoxicity studies were performed using experimental and computational assays including morphological analysis, hatching, and viability rate analysis along with ROS and apoptosis analysis. Physiochemical characterization of CuO NP determined the size and zeta potential of synthesized nanoparticles to be 30 ± 09 nm to 40 ± 2 nm and -38 mV ± 12 mV respectively. Cytotoxicity evaluation with Zebrafish revealed malfunctioned organ development with differential viability and hatching rate at 48 hpf and 72 hpf with LC50 of 175 ± 10 mg/l. Computational analysis depicted the influential role of CuO nanoparticles on zebrafish embryo's he1a, sod1 and p53 functional expression through hydrophobic and hydrogen bond interaction with amino acid residues. Study demonstrated valuable information of cytotoxic impact which can be influential in further studies of their eco-toxicological effects.

  View details for DOI 10.1038/s41598-017-16581-1

  View details for Web of Science ID 000416135000083

  View details for PubMedID 29176605

  View details for PubMedCentralID PMC5701131

• Altered physiochemical properties in industrially synthesized ZnO nanoparticles regulate oxidative stress; induce <i>in vivo</i> cytotoxicity in embryonic zebrafish by apoptosis SCIENTIFIC REPORTS Verma, S. K., Panda, P., Jha, E., Suar, M., Parashar, S. S. 2017; 7: 13909

  Abstract

  This study investigates the in vivo cytotoxicity of ZnO nanoparticles synthesized at industrial scale with embryonic Zebrafish. Industrial synthesis of ZnO nanoparticles was mimicked at lab scale by high energy ball milling technique by milling bulk ZnO particles for 15 h. Synthesized 7 h and 10 h ZnO nanoparticles showed significant alteration of size, zeta potential and optical properties in comparison to Bulk ZnO. Mortality and hatching rate in Zebrafish embryos were influenced by these alterations. Size and charge dependent effect of ZnO nanoparticles exposure on physiology and development of Zebrafish embryos were evident by malfunctioned organ development and abnormal heartbeat rate. Similar dependency on quenching of ROS due to influential hydrogen bond interaction with glycine residue of Sod1 oxidative stress protein and increased apoptosis were observed in cells. The study revealed the mechanism of cytotoxicity in exposed embryonic Zebrafish as an effect of accumulation and internalization inside cells instigating to generation of hypoxic condition and interference with the normal adaptive stress regulation signaling pathways leading towards enhanced apoptosis. The study revealed hidden size and charge dependent in vivo cytotoxicity mechanism of ZnO nanoparticles in Zebrafish embryos insight of the environmental and clinical importance of attention on industrially synthesized ZnO nanoparticles.

  View details for DOI 10.1038/s41598-017-14039-y

  View details for Web of Science ID 000413597800026

  View details for PubMedID 29066782

  View details for PubMedCentralID PMC5655687

• Mechanistic insight into the rapid one-step facile biofabrication of antibacterial silver nanoparticles from bacterial release and their biogenicity and concentration-dependent <i>in vitro</i> cytotoxicity to colon cells RSC ADVANCES Verma, S. K., Jha, E., Sahoo, B., Panda, P., Thirumurugan, A., Parashar, S. S., Suar, M. 2017; 7 (64): 40034-40045

  View details for DOI 10.1039/c7ra05943d

  View details for Web of Science ID 000408043100001

• Genetics of PCOS: A systematic bioinformatics approach to unveil the proteins responsible for PCOS. Genomics data Panda, P. K., Rane, R., Ravichandran, R., Singh, S., Panchal, H. 2016; 8: 52-60

  Abstract

  Polycystic ovary syndrome (PCOS) is a hormonal imbalance in women, which causes problems during menstrual cycle and in pregnancy that sometimes results in fatality. Though the genetics of PCOS is not fully understood, early diagnosis and treatment can prevent long-term effects. In this study, we have studied the proteins involved in PCOS and the structural aspects of the proteins that are taken into consideration using computational tools. The proteins involved are modeled using Modeller 9v14 and Ab-initio programs. All the 43 proteins responsible for PCOS were subjected to phylogenetic analysis to identify the relatedness of the proteins. Further, microarray data analysis of PCOS datasets was analyzed that was downloaded from GEO datasets to find the significant protein-coding genes responsible for PCOS, which is an addition to the reported protein-coding genes. Various statistical analyses were done using R programming to get an insight into the structural aspects of PCOS that can be used as drug targets to treat PCOS and other related reproductive diseases.

  View details for DOI 10.1016/j.gdata.2016.03.008

  View details for PubMedID 27114910

  View details for PubMedCentralID PMC4832036

• Mutation-based structural modification and dynamics study of amyloid beta peptide (1-42): An in-silico-based analysis to cognize the mechanism of aggregation. Genomics data Panda, P. K., Patil, A. S., Patel, P., Panchal, H. 2016; 7: 189-94

  Abstract

  Alzheimer's disease is the prevalent cause of premature senility, a progressive mental disorder due to degeneration in brain and deposition of amyloid β peptide (1-42, a misfolded protein) in the form of aggregation that prevails for a prolonged time and obstructs every aspect of life. One of the primary hallmarks of the neuropathological disease is the accretion of amyloid β peptide in the brain that leads to Alzheimer's disease, but the mechanism is still a mystery. Several investigations have shown that mutations at specific positions have a significant impact in stability of the peptide as predicted from aggregation profiles. Here in our study, we have analyzed the mutations by substituting residues at position A22G, E22G, E22K, E22Q, D23N, L34V and molecular dynamics have been performed to check the deviation in stability and conformation of the peptide. The results validated that the mutations at specific positions lead to instability and the proline substitution at E22P and L34P stalled the aggregation of the peptide.

  View details for DOI 10.1016/j.gdata.2016.01.003

  View details for PubMedID 26981406

  View details for PubMedCentralID PMC4778649