In silico targeting SARS-CoV-2 spike protein and main protease by biochemical compounds.

ABSTRACT: Since there is no general agreement on drug treatment of SARS-CoV-2, the search for a new drug capable of treating COVID-19 is of utmost priority. This study aims to dereplicate the chemical compounds of the methanol extract of Salvia officinalis and Artemisia dracunculus, and assay the inhibitory effect of these compounds as well as the previously dereplicated components of Zingiber officinale against SARS-CoV-2 in an in-silico study. A molecular networking (MN) technique was applied to find the chemical constituents of the extracts. Docking analysis was also used to find the binding affinity of dereplicated components from S. officinalis, A. dracunculus, and Z. officinale to COV-2-SP and M^pro. 57 compounds were dereplicated from

SUBMITTER: Babaeekhou L 

PROVIDER: S-EPMC8456686 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature