| Binding mechanism and structural insights into the identified protein target of COVID-19 and importin-α with in-vitro effective drug ivermectin PS Sen Gupta, S Biswal, SK Panda, AK Ray, MK Rana Journal of Biomolecular Structure and Dynamics 40 (5), 2217-2226, 2022 | 66 | 2022 |
| ACE-2-derived biomimetic peptides for the inhibition of spike protein of SARS-CoV-2 SK Panda, PS Sen Gupta, S Biswal, AK Ray, MK Rana Journal of Proteome Research 20 (2), 1296-1303, 2021 | 52 | 2021 |
| Homology modeling, docking and structure-based virtual screening for new inhibitor identification of Klebsiella pneumoniae heptosyltransferase-III SK Panda, S Saxena, L Guruprasad Journal of Biomolecular Structure and Dynamics, 2020 | 48 | 2020 |
| Designing AbhiSCoVac-A single potential vaccine for all ‘corona culprits’: Immunoinformatics and immune simulation approaches A Choudhury, PSS Gupta, SK Panda, MK Rana, S Mukherjee Journal of molecular liquids 351, 118633, 2022 | 36 | 2022 |
| Repurposing of FDA-approved drugs as potential inhibitors of the SARS-CoV-2 main protease: Molecular insights into improved therapeutic discovery AK Ray, PSS Gupta, SK Panda, S Biswal, U Bhattacharya, MK Rana Computers in biology and medicine 142, 105183, 2022 | 36 | 2022 |
| Designing efficient multi-epitope peptide-based vaccine by targeting the antioxidant thioredoxin of bancroftian filarial parasite S Gorai, NC Das, PSS Gupta, SK Panda, MK Rana, S Mukherjee Infection, Genetics and Evolution 98, 105237, 2022 | 35 | 2022 |
| Cell Surface Fibroblast Activation Protein-2 (Fap2) of Fusobacterium nucleatum as a Vaccine Candidate for Therapeutic Intervention of Human Colorectal Cancer … S Padma, R Patra, PS Sen Gupta, SK Panda, MK Rana, S Mukherjee Vaccines 11 (3), 525, 2023 | 26 | 2023 |
| Reverse vaccinology assisted design of a novel multi-epitope vaccine to target Wuchereria bancrofti cystatin: An immunoinformatics approach NC Das, PSS Gupta, SK Panda, MK Rana, S Mukherjee International Immunopharmacology 115, 109639, 2023 | 19 | 2023 |
| Identification and investigation of a cryptic binding pocket of the P37 envelope protein of monkeypox virus by molecular dynamics simulations PS Sen Gupta, SK Panda, AK Nayak, MK Rana The Journal of Physical Chemistry Letters 14 (13), 3230-3235, 2023 | 17 | 2023 |
| Inhibitors of Plasmepsin X Plasmodium falciparum: Structure-based pharmacophore generation and molecular dynamics simulation SK Panda, S Saxena, PSS Gupta, MK Rana Journal of Molecular Liquids 340, 116851, 2021 | 16 | 2021 |
| Inhibitors of Heptosyltransferase I to prevent heptose transfer against antibiotic resistance of E. coli: Energetics and stability analysis by DFT and molecular dynamics U Bhattacharya, SK Panda, PSS Gupta, MK Rana Journal of Molecular Structure 1253, 132258, 2022 | 13 | 2022 |
| Potential targets of severe acute respiratory syndrome coronavirus 2 of clinical drug fluvoxamine: docking and molecular dynamics studies to elucidate viral action SK Panda, PSS Gupta, MK Rana Cell Biochemistry and Function 41 (1), 98-111, 2023 | 12 | 2023 |
| Insights into the binding mechanism of ascorbic acid and violaxanthin with violaxanthin de-epoxidase (VDE) and chlorophycean violaxanthin de-epoxidase (CVDE) enzymes S Biswal, PSS Gupta, SK Panda, HR Bhat, MK Rana Photosynthesis Research 156 (3), 337-354, 2023 | 10 | 2023 |
| Design, synthesis, biological evaluation and molecular docking study of novel hybrid of pyrazole and benzimidazoles NC Desai, DD Pandya, DJ Jadeja, SK Panda, MK Rana Chemical Data Collections 33, 100703, 2021 | 9 | 2021 |
| Repurposing of FDA approved drugs for the identification of potential inhibitors of SARS-CoV-2 main protease AK Ray, PSS Gupta, SK Panda, S Biswal, MK Rana | 7 | 2020 |
| Exploring antiviral potency of N-1 substituted pyrimidines against HIV-1 and other DNA/RNA viruses: Design, synthesis, characterization, ADMET analysis, docking, molecular … R Srivastava, SK Gupta, F Naaz, PSS Gupta, M Yadav, VK Singh, ... Computational Biology and Chemistry 106, 107910, 2023 | 6 | 2023 |
| Unmasking an allosteric binding site of the papain-like protease in SARS-CoV-2: molecular dynamics simulations of corticosteroids SK Panda, PS Sen Gupta, S Karmakar, S Biswal, NC Mahanandia, ... The Journal of Physical Chemistry Letters 14 (45), 10278-10284, 2023 | 4 | 2023 |
| Design, synthesis, antimicrobial activity, DFT, and molecular docking studies of pyridine‐pyrazole‐based dihydro‐1, 3, 4‐oxadiazoles against various bacterial and fungal targets N Desai, D Jadeja, J Monapara, SK Panda, MK Rana, B Dave Journal of Biochemical and Molecular Toxicology 37 (8), e23377, 2023 | 4 | 2023 |
| Genotyping, in silico screening and molecular dynamics simulation of SNPs of MGMT and ERCC1 gene in lung cancer patients treated with platinum-based doublet chemotherapy S Singh, A Gupta, N Singh, PS Sengupta, SK Panda, S Sharma Journal of Biomolecular Structure and Dynamics 42 (20), 11231-11250, 2024 | 3 | 2024 |
| Immune targeting of filarial glutaredoxin through a multi-epitope peptide-based vaccine: a reverse vaccinology approach NC Das, S Gorai, PSS Gupta, SK Panda, MK Rana, S Mukherjee International Immunopharmacology 133, 112120, 2024 | 3 | 2024 |
Dr. Malay Kumar RanaIISER BerhampurPatvirtintas el. paštas iiserbpr.ac.in