Finding potential inhibitors for Main protease (Mpro) of SARS-CoV-2 through virtual screening and MD simulation studies.

ABSTRACT: SARS-CoV-2 is a highly hazardous species that can infect people with Covid-19 disease, dramatically increasing mortality rates worldwide. Plenty of researches have been done to find drugs or inhibitors, with this study aiming to identify an inhibitor within the ChEMBL database using computational approaches. From the ChEMBL library, 19,43,048 compounds which are known type of small compounds and proteins were downloaded and docked with the Main protease (M^pro). After performing compound screening using Lipinski's rule, Qikprop analysis following with virtual Screening, Induced Fit Docking (IFD) and MM-GBSA analysis with the Glide and Prime modules of Schrödinger, the best complex was subjected to MD simulation with Desmond. According to the docking results, small protein 2,371,6

SUBMITTER: Ahamed NA 

PROVIDER: S-EPMC10663854 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature