Virtual screening and in vitro validation of natural compound inhibitors against SARS-CoV-2 spike protein.

ABSTRACT: The COVID-19 pandemic caused by the SARS-CoV-2 virus has led to a major public health burden and has resulted in millions of deaths worldwide. As effective treatments are limited, there is a significant requirement for high-throughput, low resource methods for the discovery of novel antivirals. The SARS-CoV-2 spike protein plays a key role in viral entry and has been identified as a therapeutic target. Using the available spike crystal structure, we performed a virtual screen with a library of 527 209 natural compounds against the receptor binding domain of this protein. Top hits from this screen were subjected to a second, more comprehensive molecular docking experiment and filtered for favourable ADMET properties. The in vitro activity of 10 highly ranked compounds was assessed using a v

SUBMITTER: Power H 

PROVIDER: S-EPMC8693770 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature