In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors.

ABSTRACT: Coronavirus Disease 2019 (COVID-19) is an infectious illness caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), originally identified in Wuhan, China (December 2019) and has since expanded into a pandemic. Here, we investigate metabolites present in several common spices as possible inhibitors of COVID-19. Specifically, 32 compounds isolated from 14 cooking seasonings were examined as inhibitors for SARS-CoV-2 main protease (M^pro), which is required for viral multiplication. Using a drug discovery approach to identify possible antiviral leads, in silico molecular docking studies were performed. Docking calculations revealed a high potency of salvianolic acid A and curcumin as M^pro inhibitors with binding energies of -9.7 and -9.2 kcal/mol, respect

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC7543985 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature