| 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 | 62 | 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 | 50 | 2022 |
| In silico modelling, identification of crucial molecular fingerprints, and prediction of new possible substrates of human organic cationic transporters 1 and 2 ATK Baidya, K Ghosh, SA Amin, N Adhikari, J Nirmal, T Jha, S Gayen New Journal of Chemistry 44 (10), 4129-4143, 2020 | 24 | 2020 |
| Allosteric binding sites of Aβ peptides on the acetylcholine synthesizing enzyme ChAT as deduced by in silico molecular modeling ATK Baidya, A Kumar, R Kumar, T Darreh-Shori International Journal of Molecular Sciences 23 (11), 6073, 2022 | 23 | 2022 |
| Insight into structural features of phenyltetrazole derivatives as ABCG2 inhibitors for the treatment of multidrug resistance in cancer B Bhardwaj, ATK Baidya, SA Amin, N Adhikari, T Jha, S Gayen SAR and QSAR in Environmental Research 30 (7), 457-475, 2019 | 22 | 2019 |
| Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies N Poonia, K Lal, A Kumar, A Kumar, S Sahu, ATK Baidya, R Kumar Molecular Diversity, 1-17, 2022 | 16 | 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 |
| Identification of structural fingerprints for in vivo toxicity by using Monte Carlo based QSTR modeling of nitroaromatics D Mondal, K Ghosh, ATK Baidya, AM Gantait, S Gayen Toxicology Mechanisms and Methods 30 (4), 257-265, 2020 | 10 | 2020 |
| 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 | 9 | 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 | 6 | 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 | 5 | 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 |
| Laminin mimetic angiogenic and collagen peptide hydrogel for enhance dermal wound healing M Saklani, CB Jha, ATK Baidya, S Singh, R Kumar, R Mathur, AK Tiwari, ... Biomaterials Advances 158, 213761, 2024 | 1 | 2024 |
| Structure-based virtual screening for identification of potential non-steroidal LXR modulators against neurodegenerative conditions S Deshwal, ATK Baidya, R Kumar, R Sandhir The Journal of Steroid Biochemistry and Molecular Biology 223, 106150, 2022 | 1 | 2022 |
| Tau protein misfolding and aggregation induced by abnormal N-glycosylation: Insights from Molecular dynamics simulation studies. AB TK, B Das, B Devi, R Kumar Authorea Preprints, 2022 | 1 | 2022 |
| 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 |
| Community Benchmarking Exercises for Docking and Scoring B Devi, ATK Baidya, R Kumar Computational Drug Discovery: Methods and Applications 2, 471-494, 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 |
Dr. Rajnish KumarAssistant Professor, Indian Institute of Technology (BHU)Verified email at itbhu.ac.in
