| Structural modification aimed for improving solubility of lead compounds in early phase drug discovery B Das, ATK Baidya, AT Mathew, AK Yadav, R Kumar Bioorganic & Medicinal Chemistry 56, 116614, 2022 | 70 | 2022 |
| 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 | 61 | 2022 |
| Transition‐Metal‐Free Reduction of α‐Keto Thioesters with Hydrosilanes at Room Temperature: Divergent Synthesis through Reagent‐Controlled Chemoselectivities R Maity, B Das, I Das Advanced Synthesis & Catalysis 361 (10), 2347-2353, 2019 | 13 | 2019 |
| 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 | 12 | 2023 |
| Free fatty acid receptors (FFARs): emerging therapeutic targets for the management of diabetes Mellitus DPS Loona, B Das, R Kaur, R Kumar, AK Yadav Current Medicinal Chemistry 30 (30), 3404-3440, 2023 | 11 | 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 | 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 |
| Structure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics Akhilesh, ATK Baidya, A Uniyal, B Das, R Kumar, V Tiwari Journal of Biomolecular Structure and Dynamics 40 (23), 12472-12490, 2022 | 8 | 2022 |
| 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 | 7 | 2023 |
| 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 28 (2), 649-669, 2024 | 6 | 2024 |
| 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 | 2 | 2023 |
| Synthesis, in Silico Study and Biological Evaluation of N‐(Benzothiazol/Thiazol‐2‐yl) benzamide Derivatives as Quorum Sensing Inhibitors against Pseudomonas aeruginosa N Sharma, N Srivastava, A Kaushal, B Das, A Vashistha, L Kumar, ... Chemistry & Biodiversity 20 (9), e202300647, 2023 | 2 | 2023 |
| Synthesis, biological evaluation and in silico studies of 2-aminoquinolines and 1-aminoisoquinolines as antimicrobial agents A Vashistha, S Kumar, S Kirar, N Sharma, B Das, UC Banerjee, SV Pawar, ... Computational Biology and Chemistry 102, 107807, 2023 | 2 | 2023 |
| Virtual screening and molecular dynamics investigations using natural compounds against autotaxin for the treatment of chronic pain Akhilesh, A Menon, S Agrawal, D Chouhan, A Gadepalli, B Das, R Kumar, ... Journal of Biomolecular Structure and Dynamics, 1-21, 2024 | 1 | 2024 |
| Characterization, DFT study and evaluation of antioxidant potentials of mycosporine-like amino acids (MAAs) in the cyanobacterium Anabaenopsis circularis HKAR-22 VK Singh, B Das, S Jha, P Rana, R Kumar, RP Sinha Journal of Photochemistry and Photobiology B: Biology 257, 112975, 2024 | | 2024 |
| Synthesis and biological evaluation of Halogen-Substituted novel α-Ketoamides as potential protein aggregation modulators in Alzheimer’s disease B Das, ATK Baidya, S Chakrabarti, D Chouhan, B Thakur, T Darreh-Shori, ... Bioorganic Chemistry 147, 107373, 2024 | | 2024 |
| Unveiling of Indanone‐Benzimidazole Hybrids as Anti‐Alzheimer's Agents: Computational and Experimental Studies P Kushwaha, B Das, R Kumar ChemistrySelect 9 (15), e202400275, 2024 | | 2024 |
| Polyphenol: Development of Polyphenol-Inspired Derivatives Targeting Pathological Factors of AD B Das, ATK Baidya, R Kumar Natural Product-based Synthetic Drug Molecules in Alzheimer's Disease …, 2023 | | 2023 |
