| Deep learning tools for advancing drug discovery and development S Nag, ATK Baidya, A Mandal, AT Mathew, B Das, B Devi, R Kumar 3 Biotech 12 (5), 110, 2022 | 47 | 2022 |
| N‐glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study AT Mathew, ATK Baidya, B Das, B Devi, R Kumar Proteins: Structure, Function, and Bioinformatics 91 (2), 147-160, 2023 | 10 | 2023 |
| Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand-and structure-based virtual screening, in silico ADME, and molecular dynamics study B Das, AT Mathew, ATK Baidya, B Devi, RR Salmon, R Kumar Molecular Diversity, 1-19, 2023 | 8 | 2023 |
| Mechanistic insight into the inhibition of choline acetyltransferase by proton pump inhibitors ATK Baidya, B Das, B Devi, B Långström, H Ågren, T Darreh-Shori, ... ACS Chemical Neuroscience 14 (4), 749-765, 2023 | 8 | 2023 |
| Synthesis, single crystal X-ray, DFT, spectroscopic, molecular docking studies and in vitro biological evaluation of compound N-benzyl-4-(4-chlorophenyl)-2-oxobutanamide B Das, ATK Baidya, B Devi, T Rom, AK Paul, B Thakur, T Darreh-Shori, ... Journal of Molecular Structure 1276, 134782, 2023 | 6 | 2023 |
| Virtual screening and molecular dynamics simulation approach for the identification of potential multi-target directed ligands for the treatment of Alzheimer’s disease K Jangid, B Devi, A Sahoo, V Kumar, AR Dwivedi, S Thareja, R Kumar, ... Journal of Biomolecular Structure and Dynamics 42 (1), 509-527, 2024 | 4 | 2024 |
| Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors B Devi, SS Vasishta, B Das, ATK Baidya, RS Rampa, MK Mahapatra, ... Molecular Diversity, 1-21, 2023 | 3 | 2023 |
| Molecular characterization of glutor-GLUT interaction and prediction of glutor’s drug-likeness: Implications for its utility as an antineoplastic agent MK Temre, B Devi, VK Singh, Y Goel, S Yadav, SK Pandey, R Kumar, ... Journal of Biomolecular Structure and Dynamics 41 (20), 11262-11273, 2023 | 1 | 2023 |
| Catalyzing a Cure: Discovery and development of LRRK2 Inhibitors for the treatment of Parkinson’s disease ATK Baidya, S Deshwal, B Das, AT Mathew, B Devi, R Sandhir, R Kumar Bioorganic Chemistry, 106972, 2023 | 1 | 2023 |
| Screening of potential inhibitors against structural proteins from Monkeypox and related viruses of Poxviridae family via docking and molecular dynamics simulation M Kaur, A Sharma, H Kaur, M Singh, B Devi, AR Naresh Raj, V Sood, ... Journal of Biomolecular Structure and Dynamics, 1-16, 2023 | 1 | 2023 |
| Synthesis, Biological Evaluation and in Silico Study of N‐(2‐and 3‐Pyridinyl) benzamide Derivatives as Quorum Sensing Inhibitors against Pseudomonas aeruginosa N Sharma, N Srivastava, B Devi, L Kumar, R Kumar, A Kumar Yadav Chemistry & Biodiversity 20 (3), e202201191, 2023 | 1 | 2023 |
| Identification of potential inhibitors of brain-specific CYP46A1 from phytoconstituents in Indian traditional medicinal plants K Kaur, B Devi, V Agrawal, R Kumar, R Sandhir Journal of Proteins and Proteomics 13 (4), 227-245, 2022 | 1 | 2022 |
| Synthesis and Evaluation of Antimicrobial Activity of N-Substituted Indole Derivatives and Molecular Docking Studies AR Dwivedi, V Kumar, K Jangid, B Devi, M Kulharia, R Kumar, V Kumar Current Organic Chemistry 26 (16), 1565-1574, 2022 | 1 | 2022 |
| Discovery of Small‐Molecules as Potential GSK‐3β Inhibitors for the Treatment of Alzheimer's Disease Using Pharmacophore‐Based Virtual Screening K Jangid, B Devi, P Rani, N Kumar, V Kumar, V Kumar ChemistrySelect 9 (15), e202400808, 2024 | | 2024 |
| Identification of potential JNK3 inhibitors through virtual screening, molecular docking and molecular dynamics simulation as therapeutics for Alzheimer’s disease B Devi, K Jangid, N Kumar, V Kumar, V Kumar Molecular Diversity, 1-20, 2024 | | 2024 |
| Community Benchmarking Exercises for Docking and Scoring B Devi, ATK Baidya, R Kumar Computational Drug Discovery: Methods and Applications 2, 471-494, 2024 | | 2024 |
| Iodine-PEG as a unique combination for the metal-free synthesis of flavonoids through iodonium-triiodide ion-pair complexation N Kumar, N Sharma, V Kumar, V Kumar, K Jangid, B Devi, AR Dwivedi, ... RSC advances 14 (9), 6225-6233, 2024 | | 2024 |
| Design, synthesis, and biological evaluation of Propargylated phenyl‐styryl‐pyrimidine derivatives as dual inhibitors of monoamine oxidase and acetylcholinesterase K Jangid, B Devi, V Kumar, V Kumar Alzheimer's & Dementia 19, e076660, 2023 | | 2023 |
| Design, synthesis, biological evaluation and in silico studies of N-(pyridin-2-yl)-benzamides derivatives as quorum sensing inhibitors H Kaur, B Devi, HK Alajangi, R Kumar, G Singh, RP Barnwal, AK Yadav Journal of the Indian Chemical Society 100 (9), 101082, 2023 | | 2023 |
Dr. Rajnish KumarAssistant Professor, Indian Institute of Technology (BHU)Verified email at itbhu.ac.in
