| Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach L Mittal, A Kumari, M Srivastava, M Singh, S Asthana Journal of Biomolecular Structure and Dynamics 39 (10), 3662-3680, 2021 | 181 | 2021 |
| Interplay among structural stability, plasticity, and energetics determined by conformational attuning of flexible loops in PD-1 L Mittal, M Srivastava, A Kumari, RK Tonk, A Awasthi, S Asthana Journal of Chemical Information and Modeling 61 (1), 358-384, 2021 | 36 | 2021 |
| Molecular dynamics simulation reveals the possible druggable hot-spots of USP7 M Srivastava, C Suri, M Singh, R Mathur, S Asthana Oncotarget 9 (76), 34289, 2018 | 35 | 2018 |
| Conformational characterization of linker revealed the mechanism of cavity formation by 227G in BVDV RDRP L Mittal, M Srivastava, S Asthana The Journal of Physical Chemistry B 123 (29), 6150-6160, 2019 | 26 | 2019 |
| Elucidation of structural determinants delineates the residues playing key roles in differential dynamics and selective inhibition of Sirt1–3 M Singh, M Srivastava, SR Wakode, S Asthana Journal of Chemical Information and Modeling 61 (3), 1105-1124, 2021 | 20 | 2021 |
| Development of potential proteasome inhibitors against Mycobacterium tuberculosis R Tyagi, M Srivastava, P Jain, RP Pandey, S Asthana, D Kumar, VS Raj Journal of Biomolecular Structure and Dynamics 40 (5), 2189-2203, 2022 | 18 | 2022 |
| Binding mode characterization of 13b in the monomeric and dimeric states of SARS-CoV-2 main protease using molecular dynamics simulations A Kumari, L Mittal, M Srivastava, S Asthana Journal of Biomolecular Structure and Dynamics 40 (19), 9287-9305, 2022 | 17 | 2022 |
| Molecular dynamics simulations reveal the interaction fingerprint of remdesivir triphosphate pivotal in allosteric regulation of SARS-CoV-2 RdRp M Srivastava, L Mittal, A Kumari, S Asthana Frontiers in molecular biosciences 8, 639614, 2021 | 16 | 2021 |
| In-silico interactions of active Phytochemicals with c-MYC EGFR and ERBB2 oncoproteins V Chandel, M Srivastava, A Srivastava, S Asthana, D Kumar Chemical Biology Letters 7 (1), 47-54, 2020 | 15 | 2020 |
| Conformational characterization of the co-activator binding site revealed the mechanism to achieve the bioactive state of FXR A Kumari, L Mittal, M Srivastava, DP Pathak, S Asthana Frontiers in Molecular Biosciences 8, 658312, 2021 | 12 | 2021 |
| Characterizing (un) binding mechanism of USP7 inhibitors to unravel the cause of enhanced binding potencies at allosteric checkpoint M Srivastava, L Mittal, A Kumari, AK Agrahari, M Singh, R Mathur, ... Protein Science 31 (9), e4398, 2022 | 10 | 2022 |
| Identification of diphenyl furan derivatives via high throughput and computational studies as ArgA inhibitors of Mycobacterium tuberculosis H Khurana, M Srivastava, D Chaudhary, TP Gosain, R Kumari, AC Bean, ... International Journal of Biological Macromolecules 193, 1845-1858, 2021 | 9 | 2021 |
| Deciphering the structural determinants critical in attaining the FXR partial agonism A Kumari, L Mittal, M Srivastava, DP Pathak, S Asthana The Journal of Physical Chemistry B 127 (2), 465-485, 2023 | 8 | 2023 |
| Identification and validation of potent Mycobacterial proteasome inhibitor from Enamine library R Tyagi, M Srivastava, B Singh, S Sharma, RP Pandey, S Asthana, ... Journal of Biomolecular Structure and Dynamics 40 (19), 8644-8654, 2022 | 4 | 2022 |
| SARS-CoV-2 envelope protein attain Kac mediated dynamical interaction network to adopt ‘histone mimic’ at BRD4 interface: SARS-CoV-2 hijacking the human … AK Agrahari, M Srivastava, M Singh, S Asthana Journal of Biomolecular Structure and Dynamics 41 (24), 15305-15319, 2023 | 3 | 2023 |
| Template entrance channel as possible allosteric inhibition and resistance site for quinolines tricyclic derivatives in RNA dependent RNA polymerase of bovine viral diarrhea virus M Srivastava, L Mittal, D Sarmadhikari, VK Singh, A Fais, A Kumar, ... Pharmaceuticals 16 (3), 376, 2023 | 3 | 2023 |
| Computational study of novel inhibitory molecule, 1-(4-((2S,3S)-3-amino-2-hydroxy-4-phenylbutyl)piperazin-1-yl)-3-phenylurea, with high potential to competitively … PP Sharma, S Kumar, S Srivastava, M Srivastava, B Jee, NY Gorobets, ... Journal of Biomolecular Structure and Dynamics 40 (20), 10162-10180, 2022 | 3 | 2022 |
| Molecular dynamics simulation reveals new pocket for the design of novel amino acid coupled Sirt1 selective inhibitor M Singh, M Srivastava, N Purushotham, B Paramesha, SR Wakode, ... Biophysical Journal 118 (3), 207a, 2020 | 3 | 2020 |
| Identification and validation of potent inhibitor of Escherichia coli DHFR from MMV pathogen box S Sharma, R Tyagi, M Srivastava, K Rani, D Kumar, S Asthana, VS Raj Journal of Biomolecular Structure and Dynamics 41 (11), 5117-5126, 2023 | 2 | 2023 |
| Polyphosphate kinase-1 regulates bacterial and host metabolic pathways involved in pathogenesis of Mycobacterium tuberculosis S Chugh, P Tiwari, C Suri, SK Gupta, P Singh, R Bouzeyen, S Kidwai, ... Proceedings of the National Academy of Sciences 121 (2), e2309664121, 2024 | 1 | 2024 |
Dr. Mrityunjay Singh, PhDMOLECULE AI / KnowDis AIVerified email at knowdisdata.com
