| From Ramachandran maps to tertiary structures of proteins D DasGupta, R Kaushik, B Jayaram The Journal of Physical Chemistry B 119 (34), 11136-11145, 2015 | 31 | 2015 |
| Free energies and entropies of binding sites identified by MixMD cosolvent simulations HAC Phani Ghanakota, Debarati DasGupta Journal of Chemical Information and Modeling, 2019 | 23 | 2019 |
| Implications of tempol in pyruvate dehydrogenase kinase 3 targeted anticancer therapeutics: Computational, spectroscopic, and calorimetric studies S Anwar, D DasGupta, A Shafie, FA Alhumaydhi, SA Alsagaby, ... Journal of Molecular Liquids 350, 118581, 2022 | 20 | 2022 |
| Inhibition of PDK3 by artemisinin, a repurposed antimalarial drug in cancer therapy S Anwar, D DasGupta, N Azum, SYM Alfaifi, AM Asiri, FA Alhumaydhi, ... Journal of Molecular Liquids 355, 118928, 2022 | 19 | 2022 |
| Investigating binding mechanism of thymoquinone to human transferrin, targeting Alzheimer's disease therapy B Xue, D DasGupta, M Alam, MS Khan, S Wang, A Shamsi, A Islam, ... Journal of Cellular Biochemistry 123 (8), 1381-1393, 2022 | 15 | 2022 |
| Inhibition of MARK4 by serotonin as an attractive therapeutic approach to combat Alzheimer's disease and neuroinflammation A Shamsi, D DasGupta, FA Alhumaydhi, MS Khan, SA Alsagaby, ... RSC Medicinal Chemistry 13 (6), 737-745, 2022 | 14 | 2022 |
| A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular level D DasGupta, V Mandalaparthy, B Jayaram Journal of Computational Chemistry 38 (32), 2791-2801, 2017 | 14 | 2017 |
| Computational identification of possible allosteric sites and modulators of the SARS-CoV-2 main protease D DasGupta, WKB Chan, HA Carlson Journal of chemical information and modeling 62 (3), 618-626, 2022 | 11 | 2022 |
| Targeting inhibition of microtubule affinity regulating kinase 4 by Harmaline: Strategy to combat Alzheimer's disease M Adnan, S Anwar, D DasGupta, M Patel, AM Elasbali, HH Alhassan, ... International Journal of Biological Macromolecules 224, 188-195, 2023 | 10 | 2023 |
| Linagliptin and empagliflozin inhibit microtubule affinity regulatory kinase 4: Repurposing anti-diabetic drugs in neurodegenerative disorders using in silico and in vitro … A Atiya, D Das Gupta, A Alsayari, M Alrouji, A Alotaibi, SE Sharaf, ... ACS omega 8 (7), 6423-6430, 2023 | 8 | 2023 |
| Mixed‐solvent molecular dynamics simulation‐based discovery of a putative allosteric site on regulator of G protein signaling 4 WKB Chan, D DasGupta, HA Carlson, JR Traynor Journal of computational chemistry 42 (30), 2170-2180, 2021 | 8 | 2021 |
| Inhibition of microtubule affinity regulating kinase 4 by an acetylcholinesterase inhibitor, Huperzine A: Computational and experimental approaches M Alrouji, D DasGupta, GM Ashraf, AL Bilgrami, FA Alhumaydhi, ... International Journal of Biological Macromolecules 235, 123831, 2023 | 7 | 2023 |
| Sunsetting binding MOAD with its last data update and the addition of 3D-ligand polypharmacology tools S Wagle, RD Smith, AJ Dominic III, D DasGupta, SK Tripathi, HA Carlson Scientific Reports 13 (1), 3008, 2023 | 6 | 2023 |
| Inhibition of microtubule affinity regulating kinase 4 by metformin: Exploring the neuroprotective potential of antidiabetic drug through spectroscopic and computational approaches GM Ashraf, D DasGupta, MZ Alam, SS Baeesa, BS Alghamdi, F Anwar, ... Molecules 27 (14), 4652, 2022 | 5 | 2022 |
| Investigating role of plumbagin in preventing neurodegenerative diseases via inhibiting microtubule affinity regulating kinase 4 M Adnan, D DasGupta, S Anwar, M Patel, AJ Siddiqui, F Bardakci, ... Journal of Molecular Liquids 384, 122267, 2023 | 4 | 2023 |
| Unravelling Binding of Human Serum Albumin with Galantamine: Spectroscopic, Calorimetric, and Computational Approaches GM Ashraf, DD Gupta, MZ Alam, SS Baeesa, BS Alghamdi, F Anwar, ... ACS omega 7 (38), 34370-34377, 2022 | 3 | 2022 |
| A comprehensive automated computer-aided discovery pipeline from genomes to hit molecules R Bhat, R Kaushik, A Singh, D DasGupta, A Jayaraj, A Soni, A Shandilya, ... Chemical Engineering Science 222, 115711, 2020 | 3 | 2020 |
| Protein folding is a convergent problem! DD Gupta, R Kaushik, B Jayaram Biochemical and biophysical research communications 480 (4), 741-744, 2016 | 2 | 2016 |
| Implication of Caffeic Acid for the Prevention and Treatment of Alzheimer’s Disease: Understanding the Binding with Human Transferrin Using In Silico and In Vitro Approaches A Shamsi, M Shahwan, D Das Gupta, KM Abdullah, MS Khan Molecular Neurobiology 61 (4), 2176-2185, 2024 | 1 | 2024 |
| Role of lisinopril in the therapeutic management of cardiovascular disease by targeting microtubule affinity regulating kinase 4: molecular docking and molecular dynamics … A Atiya, A Alsayari, A Bin Muhsinah, D Almaghaslah, AL Bilgrami, ... Journal of Biomolecular Structure and Dynamics 41 (18), 8824-8830, 2023 | 1 | 2023 |
B. JayaramSupercomputing Facility for Bioinformatics & Computational Biology, IIT DelhiVerified email at chemistry.iitd.ac.in
