Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease.

ABSTRACT: Huge vaccination drives are underway around the world for the ongoing COVID-19 pandemic. However, the search for antiviral drugs is equally crucial. As new drug discovery is a time-consuming process, repurposing of existing drugs or developing drug candidates against SARS-CoV-2 will make the process faster. Considering this, 63 approved and developing antimalarial compounds were selected to screen against main protease (M^pro) and papain-like protease (PL^pro) of SARS-CoV-2 using in silico methods to find out possible new drug candidate(s). Out of 63 compounds, epoxomicin showed the best binding affinity against the M^pro with CDocker energy of - 57.511 kcal/mol without any toxic effect. This compound was further taken for molecular dynamic simulation study, w

SUBMITTER: Gogoi N 

PROVIDER: S-EPMC9136827 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature