Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study.

ABSTRACT: Coronavirus disease 2019 (COVID-19) is a new pandemic characterized by quick spreading and illness of the respiratory system. To date, there is no specific therapy for Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2). Flavonoids, especially rutin, have attracted considerable interest as a prospective SARS-CoV-2 main protease (M^pro) inhibitor. In this study, a database containing 2017 flavone analogs was prepared and screened against SARS-CoV-2 M^pro using the molecular docking technique. According to the results, 371 flavone analogs exhibited good potency towards M^pro with docking scores less than -9.0 kcal/mol. Molecular dynamics (MD) simulations, followed by molecular mechanics-generalized Born surface area (MM/GBSA) binding energy calculations

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC7980232 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature