| Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (mpro): a molecular docking, molecular dynamics and structure … VN Badavath, A Kumar, PK Samanta, S Maji, A Das, G Blum, A Jha, A Sen Journal of Biomolecular Structure and Dynamics 40 (7), 3110-3128, 2022 | 52 | 2022 |
| Docking, molecular dynamics, binding energy-MM-PBSA studies of naphthofuran derivatives to identify potential dual inhibitors against BACE-1 and GSK-3β A Kumar, G Srivastava, AS Negi, A Sharma Journal of Biomolecular Structure and Dynamics 37 (2), 275-290, 2019 | 51 | 2019 |
| Molecular docking based virtual screening of natural compounds as potential BACE1 inhibitors: 3D QSAR pharmacophore mapping and molecular dynamics analysis A Kumar, S Roy, S Tripathi, A Sharma Journal of Biomolecular Structure and Dynamics 34 (2), 239-249, 2016 | 51 | 2016 |
| Changing paradigm from one target one ligand towards multi-target directed ligand design for key drug targets of Alzheimer disease: an important role of in silico methods in … A Kumar, A Tiwari, A Sharma Current Neuropharmacology 16 (6), 726-739, 2018 | 47 | 2018 |
| Molecular insight into amyloid oligomer destabilizing mechanism of flavonoid derivative 2-(4′ benzyloxyphenyl)-3-hydroxy-chromen-4-one through docking and molecular dynamics … A Kumar, S Srivastava, S Tripathi, SK Singh, S Srikrishna, A Sharma Journal of Biomolecular Structure and Dynamics 34 (6), 1252-1263, 2016 | 43 | 2016 |
| Virtual screening, ADMET profiling, molecular docking and dynamics approaches to search for potent selective natural molecules based inhibitors against metallothionein-III to … S Roy, A Kumar, MH Baig, M Masařík, I Provazník Methods 83, 105-110, 2015 | 40 | 2015 |
| The Flavonoid Derivative 2-(4′ Benzyloxyphenyl)-3-hydroxy-chromen-4-one Protects Against Aβ 42-Induced Neurodegeneration in Transgenic Drosophila: Insights from In Silico and … SK Singh, R Gaur, A Kumar, R Fatima, L Mishra, S Srikrishna Neurotoxicity Research 26, 331-350, 2014 | 39 | 2014 |
| Physicochemical Characterization, Molecular Docking, and In Vitro Dissolution of Glimepiride–Captisol Inclusion Complexes A Pal, S Roy, A Kumar, S Mahmood, N Khodapanah, S Thomas, ... ACS omega 5 (32), 19968-19977, 2020 | 34 | 2020 |
| Gallic acid-based indanone derivative interacts synergistically with tetracycline by inhibiting efflux pump in multidrug resistant E. coli GR Dwivedi, N Tiwari, A Singh, A Kumar, S Roy, AS Negi, A Pal, ... Applied microbiology and biotechnology 100, 2311-2325, 2016 | 29 | 2016 |
| Investigation of naphthofuran moiety as potential dual inhibitoragainst BACE-1 and GSK-3β: molecular dynamics simulations,binding energy, and network analysis to identify first … AS Akhil Kumar, Gaurava Srivastava, Swati Srivastava, Seema Verma, Arvind S ... Journal of Molecular Modeling - 23 (239), 2017 | 25 | 2017 |
| Molecular docking and simulation studies to give insight of surfactin amyloid interaction for destabilizing Alzheimer’s Aβ42 protofibrils A Verma, A Kumar, M Debnath Medicinal Chemistry Research 25, 1616-1622, 2016 | 22 | 2016 |
| Molecular investigation of active binding site of isoniazid (INH) and insight into resistance mechanism of S315T-MtKatG in Mycobacterium tuberculosis G Srivastava, S Tripathi, A Kumar, A Sharma Tuberculosis 105, 18-27, 2017 | 21 | 2017 |
| The effect of Benzothiazolone‐2 on the expression of Metallothionein‐3 in modulating Alzheimer's disease S Roy, J Gumulec, A Kumar, M Raudenska, MH Baig, H Polanska, ... Brain and Behavior 7 (9), e00799, 2017 | 14 | 2017 |
| Molecular insight into multiple RpoB clinical mutants of Mycobacterium tuberculosis: An attempt to probe structural variations in rifampicin binding site underlying drug resistance G Srivastava, S Tripathi, A Kumar, A Sharma International journal of biological macromolecules 120, 2200-2214, 2018 | 9 | 2018 |
| Computational modeling of multi-target-directed inhibitors against Alzheimer’s disease A Kumar, A Sharma Computational modeling of drugs against Alzheimer’s disease, 533-571, 2018 | 8 | 2018 |
| Structural investigations into the binding mode of novel neolignans Cmp10 and Cmp19 microtubule stabilizers by in silico molecular docking, molecular dynamics and binding free … Shubhandra Tripathi, Akhil Kumar, B Sathish Kumar, Arvind S Negi, Ashok Sharma Journal of Biomolecular Structure and Dynamics 34 (6), 1232-1240, 2016 | 8 | 2016 |
| Screening of anti-mycobacterial phytochemical compounds for potential inhibitors against Mycobacterium tuberculosis isocitrate lyase A Tiwari, A Kumar, G Srivastava, A Sharma Current Topics in Medicinal Chemistry 19 (8), 600-608, 2019 | 7 | 2019 |
| A physicochemical descriptor based method for effective and rapid screening of dual inhibitors against BACE-1 and GSK-3β as targets for Alzheimer’s disease Akhil Kumar , Gaurava Srivastava , Ashok Sharma Computational Biology and Chemistry, 2017 | 6 | 2017 |
| SARS-CoV-2 Pocketome: Severe Acute Respiratory Syndrome Coronavirus 2, Pockets Identification for Antiviral & Antimicrobial Phytomolecules and Drug Repurposing A Kumar, AK Shasany | 3 | 2020 |
| In silico interaction studies of first dual inhibitor against BACE-1/GSK-3β A Kumar, G Srivastava, A Sharma 2016 International Conference on Bioinformatics and Systems Biology (BSB), 1-4, 2016 | 1 | 2016 |
shubhandra tripathiPostdoctoral Fellow, University of New HampshireVerified email at unh.edu
