Inhibition of the SARS-CoV-2 3CL^pro main protease by plant polyphenols.

ABSTRACT: The abundance of polyphenols in edible plants makes them an important component of human nutrition. Considering the ongoing COVID-19 pandemic, a number of studies have investigated polyphenols as bioactive constituents. We applied in-silico molecular docking as well as molecular dynamics supported by in-vitro assays to determine the inhibitory potential of various plant polyphenols against an important SARS-CoV-2 therapeutic target, the protease 3CL^pro. Of the polyphenols in initial in-vitro screening, quercetin, ellagic acid, curcumin, epigallocatechin gallate and resveratrol showed IC₅₀ values of 11.8 µM to 23.4 µM. In-silico molecular dynamics simulations indicated stable interactions with the 3CL^pro active site over 100 ns production runs. Moreover, surface plasmon resonance spectroscopy was used to measure the binding of polyphenols to 3CL^pro in real time. Therefore, we provide evidence for inhibition of SARS-CoV-2 3CL^pro by natural plant polyphenols, and suggest further research into the development of these novel 3CL^pro inhibitors or biochemical probes.

SUBMITTER: Bahun M 

PROVIDER: S-EPMC8592230 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature