Authors: Srija Mukherjee; Santanu Paul
Addresses: Laboratory of Cell and Molecular Biology, Department of Botany, Center of Advanced Study, University of Calcutta, 35 Ballygunge Circular Road, Kolkata – 700019, India ' Laboratory of Cell and Molecular Biology, Department of Botany, Center of Advanced Study, University of Calcutta, 35 Ballygunge Circular Road, Kolkata – 700019, India
Abstract: Introduction: Concerning the current pandemic situation, the world is facing due to the highly infectious coronavirus (SARS-CoV2), we aim to gain some insight into the pre-existing drugs and compounds for curing the disease. Method: Here, we have studied the interaction of 10 drug molecules by in silico study against three targets, Angiotensin Convertase Enzyme-2 receptor (ACE-2), main protease (Mpro) and RNA dependent RNA polymerase (RDRP) and further analysed the interaction of the best docked compound against spike mutants. Results: By analysing the protein-ligand interactions by docking, and molecular dynamics simulation, it proves that RO 28-2653 can be a potent candidate drug for future COVID treatment even against the mutant strains. Conclusion: The used drugs have been implicated in asthma, hypertension, etc., so repurposing these drugs can have a beneficial role on COVID-19, keeping in mind that any drug should be used in a certain prescribed dosage.
Keywords: COVID 19; ACE-2; main protease; RNA dependent RNA polymerase; in silico docking study; molecular dynamics simulation.
International Journal of Computational Biology and Drug Design, 2021 Vol.14 No.6, pp.457 - 480
Received: 26 Jun 2021
Accepted: 02 Dec 2021
Published online: 16 Mar 2022 *