Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach.

ABSTRACT: In this study, an integrated in silico-in vitro approach was employed to discover natural products (NPs) active against SARS-CoV-2. The two SARS-CoV-2 viral proteases, i.e., main protease (M^pro) and papain-like protease (PL^pro), were selected as targets for the in silico study. Virtual hits were obtained by docking more than 140,000 NPs and NP derivatives available in-house and from commercial sources, and 38 virtual hits were experimentally validated in vitro using two enzyme-based assays. Five inhibited the enzyme activity of SARS-CoV-2 M^pro by more than 60% at a concentration of 20 μM, and four of them with high potency (IC₅₀ < 10 μM). These hit compounds were further evaluated for their antiviral activity against SARS-CoV-2 in Calu-3 cells. T

SUBMITTER: Wasilewicz A 

PROVIDER: S-EPMC9885530 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature