In silico Screening of Potential SARS-CoV-2 Main Protease Inhibitors from Thymus schimperi.

ABSTRACT:

Background

COVID-19 is still instigating significant social and economic chaos worldwide; however, there is no approved antiviral drug yet. Here, we used in silico analysis to screen potential SARS-CoV-2 main protease (M^pro) inhibitors extracted from the essential oil of Thymus schimperi which could contribute to the discovery of potent anti-SARS-CoV-2 phytochemicals.

Methods

The absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles of compounds were determined through SwissADME and ProToxII servers. AutoDock tools were used for molecular docking analysis studies, while Chimera, DS studio, and LigPlot were used for post-docking studies. Molecular dynamic simulations were performed for 200 ns under constant pressure.

Results

A

SUBMITTER: Mengist HM 

PROVIDER: S-EPMC9868284 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature