| Current and novel therapeutic molecules and targets in Alzheimer's disease A Kumar, CM Nisha, C Silakari, I Sharma, K Anusha, N Gupta, P Nair, ... Journal of the Formosan Medical Association 115 (1), 3-10, 2016 | 172 | 2016 |
| Molecular docking and in silico ADMET study reveals acylguanidine 7a as a potential inhibitor of β-secretase CM Nisha, A Kumar, P Nair, N Gupta, C Silakari, T Tripathi, A Kumar Advances in bioinformatics 2016, 2016 | 140 | 2016 |
| Docking and ADMET prediction of few GSK-3 inhibitors divulges 6-bromoindirubin-3-oxime as a potential inhibitor CM Nisha, A Kumar, A Vimal, BM Bai, D Pal, A Kumar Journal of Molecular Graphics and modelling 65, 100-107, 2016 | 105 | 2016 |
| Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations MF Sk, R Roy, NA Jonniya, S Poddar, P Kar Journal of Biomolecular Structure and Dynamics 39 (10), 3649-3661, 2021 | 81 | 2021 |
| Investigating phosphorylation-induced conformational changes in WNK1 kinase by molecular dynamics simulations NA Jonniya, MF Sk, P Kar ACS omega 4 (17), 17404-17416, 2019 | 47 | 2019 |
| Computational investigation of structural dynamics of SARS-CoV-2 methyltransferase-stimulatory factor heterodimer nsp16/nsp10 bound to the cofactor SAM MF Sk, NA Jonniya, R Roy, S Poddar, P Kar Frontiers in Molecular Biosciences 7, 590165, 2020 | 40 | 2020 |
| Identification of potential inhibitors against Epstein–Barr virus nuclear antigen 1 (EBNA1): An insight from docking and molecular dynamic simulations S Jakhmola, NA Jonniya, MF Sk, A Rani, P Kar, HC Jha ACS Chemical Neuroscience 12 (16), 3060-3072, 2021 | 29 | 2021 |
| Investigating specificity of the anti-hypertensive inhibitor WNK463 against With-No-Lysine kinase family isoforms via multiscale simulations NA Jonniya, P Kar Journal of Biomolecular Structure and Dynamics, 2019 | 28 | 2019 |
| Immunoinformatics approach to design multi-epitope-subunit vaccine against bovine ephemeral fever disease S Pyasi, V Sharma, K Dipti, NA Jonniya, D Nayak Vaccines 9 (8), 925, 2021 | 22 | 2021 |
| Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies R Roy, MF Sk, NA Jonniya, S Poddar, P Kar Journal of Biomolecular Structure and Dynamics 40 (14), 6556-6568, 2022 | 20 | 2022 |
| Characterizing an allosteric inhibitor-induced inactive state in with-no-lysine kinase 1 using Gaussian accelerated molecular dynamics simulations NA Jonniya, MF Sk, P Kar Physical Chemistry Chemical Physics 23 (12), 7343-7358, 2021 | 19 | 2021 |
| A comparative study of structural and conformational properties of WNK kinase isoforms bound to an inhibitor: insights from molecular dynamic simulations NA Jonniya, MF Sk, P Kar Journal of Biomolecular Structure and Dynamics 40 (3), 1400-1415, 2022 | 16 | 2022 |
| Exploring the energetic basis of binding of currently used drugs against HIV-1 subtype CRF01_AE protease via molecular dynamics simulations MF Sk, NA Jonniya, P Kar Journal of Biomolecular Structure and Dynamics 39 (16), 5892-5909, 2021 | 15 | 2021 |
| Unraveling the molecular mechanism of recognition of selected next-generation antirheumatoid arthritis inhibitors by Janus kinase 1 MF Sk, NA Jonniya, R Roy, P Kar ACS omega 7 (7), 6195-6209, 2022 | 11 | 2022 |
| Decoding the host–parasite protein interactions involved in cerebral malaria through glares of molecular dynamics simulations O Indari, MF Sk, S Jakhmola, NA Jonniya, HC Jha, P Kar The Journal of Physical Chemistry B 126 (2), 387-402, 2022 | 10 | 2022 |
| Unraveling the molecular mechanism of recognition of human interferon-stimulated gene product 15 by coronavirus papain-like proteases: A multiscale simulation study R Roy, NA Jonniya, S Poddar, MF Sk, P Kar Journal of Chemical Information and Modeling 61 (12), 6038-6052, 2021 | 10 | 2021 |
| Elucidating specificity of an allosteric inhibitor WNK476 among With‐No‐Lysine kinase isoforms using molecular dynamic simulations N Amarnath Jonniya, MF Sk, P Kar Chemical Biology & Drug Design 98 (3), 405-420, 2021 | 10 | 2021 |
| The FGF/FGFR signalling mediated anti-cancer drug resistance and therapeutic intervention S Mahapatra, NA Jonniya, S Koirala, KD Ursal, P Kar Journal of Biomolecular Structure and Dynamics 41 (22), 13509-13533, 2023 | 9 | 2023 |
| Effect of Sulfation on the Conformational Dynamics of Dermatan Sulfate Glycosaminoglycan: A Gaussian Accelerated Molecular Dynamics Study R Roy, NA Jonniya, P Kar The Journal of Physical Chemistry B 126 (21), 3852-3866, 2022 | 7 | 2022 |
| Molecular mechanism of inhibiting WNK binding to OSR1 by targeting the allosteric pocket of the OSR1-CCT domain with potential antihypertensive inhibitors: An in silico study NA Jonniya, J Zhang, P Kar The Journal of Physical Chemistry B 125 (32), 9115-9129, 2021 | 5 | 2021 |
Parimal KarIndian Institute of Technology IndoreVerified email at iiti.ac.in
