Identification of natural compounds as SARS-CoV-2 inhibitors via molecular docking and molecular dynamic simulation.

ABSTRACT:

Background

Base mutations increase the contagiousness and transmissibility of the Delta and Lambda strains and lead to the severity of the COVID-19 pandemic. Molecular docking and molecular dynamics (MD) simulations are frequently used for drug discovery and relocation. Small molecular compounds from Chinese herbs have an inhibitory effect on the virus. Therefore, this study used computational simulations to investigate the effects of small molecular compounds on the spike (S) protein and the binding between them and angiotensin-converting enzyme 2 (ACE2) receptors.

Methods

In this study, molecular docking, MD simulation, and protein-protein analysis were used to explore the medicinal target inhibition of Chinese herbal medicinal plant chemicals on SARS-CoV-2. 12,978 phytoch

SUBMITTER: Han T 

PROVIDER: S-EPMC9930647 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature