| Computational insights into the role of α-strand/sheet in aggregation of α-synuclein A Balupuri, KE Choi, NS Kang Scientific Reports 9, 2019 | 48 | 2019 |
| 3D-QSAR, docking, molecular dynamics simulation and free energy calculation studies of some pyrimidine derivatives as novel JAK3 inhibitors A Balupuri, PK Balasubramanian, SJ Cho Arabian Journal of Chemistry 13 (1), 1052-1078, 2020 | 42 | 2020 |
| Inhibition of β-site amyloid precursor protein cleaving enzyme 1 and cholinesterases by pterosins via a specific structure− activity relationship with a strong BBB permeability S Jannat, A Balupuri, MY Ali, SS Hong, CW Choi, YH Choi, JM Ku, ... Experimental & Molecular Medicine 51 (2), 1-18, 2019 | 37 | 2019 |
| Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors PK Balasubramanian, A Balupuri, HY Kang, SJ Cho BMC systems biology 11, 1-11, 2017 | 37 | 2017 |
| The study on the hERG blocker prediction using chemical fingerprint analysis KE Choi, A Balupuri, NS Kang Molecules 25 (11), 2615, 2020 | 31 | 2020 |
| In silico study on indole derivatives as anti HIV-1 agents: a combined docking, molecular dynamics and 3D-QSAR study A Balupuri, CG Gadhe, PK Balasubramanian, G Kothandan, SJ Cho Archives of pharmacal research 37, 1001-1015, 2014 | 27 | 2014 |
| In silico characterization of binding mode of CCR8 inhibitor: homology modeling, docking and membrane based MD simulation study CG Gadhe, A Balupuri, SJ Cho Journal of Biomolecular Structure and Dynamics 33 (11), 2491-2510, 2015 | 22 | 2015 |
| 3D QSAR modeling study on 7-aminofuro [2, 3-c] pyridine derivatives as TAK1 inhibitors using CoMFA and COMSIA PK Balasubramanian, A Balupuri, CG Gadhe, SJ Cho Medicinal Chemistry Research 24, 2347-2365, 2015 | 22 | 2015 |
| Aggregation Mechanism of Alzheimer’s Amyloid β-Peptide Mediated by α-Strand/α-Sheet Structure A Balupuri, KE Choi, NS Kang International Journal of Molecular Sciences 21 (3), 1094, 2020 | 18 | 2020 |
| Docking-based 3D-QSAR study of pyridyl aminothiazole derivatives as checkpoint kinase 1 inhibitors A Balupuri, PK Balasubramanian, CG Gadhe, SJ Cho SAR and QSAR in Environmental Research 25 (8), 651-671, 2014 | 16 | 2014 |
| Enzyme Kinetics and Molecular Docking Studies on Cytochrome 2B6, 2C19, 2E1, and 3A4 Activities by Sauchinone Eun Chae Gong, Satya Chea, Anand Balupuri, Nam Sook Kang, Young-Won Chin ... Molecules 23, 555, 2018 | 15 | 2018 |
| Molecular modeling studies on series of Btk inhibitors using docking, structure-based 3D-QSAR and molecular dynamics simulation: a combined approach PK Balasubramanian, A Balupuri, SJ Cho Archives of pharmacal research 39, 328-339, 2016 | 15 | 2016 |
| In silico study of 1-(4-Phenylpiperazin-1-yl)-2-(1H-pyrazol-1-yl) ethanones derivatives as CCR1 antagonist: Homology modeling, docking and 3D-QSAR approach PK Balasubramanian, A Balupuri, G Kothandan, SJ Cho Bioorganic & Medicinal Chemistry Letters 24 (3), 928-933, 2014 | 14 | 2014 |
| Development of 3D-pharmacophore model followed by successive virtual screening, molecular docking and ADME studies for the design of potent CCR2 antagonists for inflammation … R Singh, A Balupuri, ME Sobhia Molecular Simulation 39 (1), 49-58, 2013 | 14 | 2013 |
| Design of a Novel and Selective IRAK4 Inhibitor Using Topological Water Network Analysis and Molecular Modeling Approaches MH Lee, A Balupuri, YR Jung, S Choi, A Lee, YS Cho, NS Kang Molecules 23 (12), 3136, 2018 | 13 | 2018 |
| Small molecule inhibitors of DYRK1A identified by computational and experimental approaches HR Yoon, A Balupuri, KE Choi, NS Kang International journal of molecular sciences 21 (18), 6826, 2020 | 12 | 2020 |
| The nociceptin receptor (NOPR) and its interaction with clinically important agonist molecules: a membrane molecular dynamics simulation study G Kothandan, CG Gadhe, A Balupuri, J Ganapathy, SJ Cho Molecular bioSystems 10 (12), 3188-3198, 2014 | 12 | 2014 |
| Exploration of the binding mode of indole derivatives as potent HIV-1 inhibitors using molecular docking simulations A Balupuri, SJ Cho Journal of Integrative Natural Science 6 (3), 138-142, 2013 | 12 | 2013 |
| Topological Water Network Analysis Around Amino Acids KE Choi, E Chae, A Balupuri, HR Yoon, NS Kang Molecules 24 (14), 2653, 2019 | 11 | 2019 |
| 3D-QSAR-aided design of potent c-Met inhibitors using molecular dynamics simulation and binding free energy calculation PK Balasubramanian, A Balupuri, SP Bhujbal, SJ Cho Journal of Biomolecular Structure and Dynamics 37 (8), 2165-2178, 2019 | 11 | 2019 |
Gugan KothandanAssistant Professor, CAS in Crystallography and Biophysics,University of MadrasVerified email at unom.ac.in