IN-SILICO MODELLING STUDIES ON RITONAVIR AND LOPINAVIR TO COMBAT COVID-19

The coronavirus is a group of families that cause respiratory problems in mammals, which consists of MERS (Middle East Respiratory Syndrome), SARS (Severe Acute Respiratory Syndrome), and COVID-19. The virus attaches to the ACE-2 receptor present in the epithelial cell of the lungs in the infected patients, and the infection may lead to fibrosis if not treated. The size of the genome may vary from 27-34 kilobases, which is the largest size of RNA found till now. The research was carried out to find a potential drug that could inhibit the action of coronavirus, and drugs such as Lopinavir, and Ritonavir derivatives were taken as standards. In the experiment, 21 derivatives were designed by varying substitutions in the structures of Lopinavir and Ritonavir. Further, the designed molecules were subjected to docking for analyzing the binding interactions of the derivative with the active site using the PDB: 2GTB via Molegro Virtual Docker 6.0. The docking showed that the top 09 compounds had a higher score than the marketed drugs, while R10 being the most potent, had a Mol Dock score of -225.851 and gave interactions His 164, Asn 142, Glu 166. The marketed drugs Ritonavir and Lopinavir had a MolDock score of -185.386 and -178.251, respectively.