Natural compounds as potential inhibitors of SARS-CoV-2 main protease: An in-silico study
Asian Pacific Journal of Tropical Biomedicine
;
(12): 155-163, 2021.
Artigo
em Chinês
| WPRIM
| ID: wpr-883376
ABSTRACT
Objective:
To explore natural compounds as potential inhibitors against main protease (Mpro) of SARS-CoV-2.Methods:
In the current study, systematic molecular docking analysis was conducted using AutoDock 4.2 to determine the binding affinities and interactions between natural compounds and Mpro. Selected natural compounds were further validated using a combination of molecular dynamic (MD) simulations and molecular mechanic Poisson-Boltzmann surface area (MM/PBSA) free energy calculations.Results:
Out of twenty natural compounds, four natural metabolites namely, amentoflavone, guggulsterone, puerarin, and piperine were found to have strong interaction with Mpro of SARS-CoV-2 based on docking analysis. During MD simulations, all four natural compounds bound to Mpro at 50 ns and MM/G/P/BSA free energy calculations showed that all four shortlisted ligands had stable and favorable energies with strong binding to Mpro protein.Conclusions:
Guggulsterone is a potential inhibitor of COVID-19 main protease Mpro. Further in vitro and pre-clinical studies are needed.
Texto completo:
DisponíveL
Índice:
WPRIM (Pacífico Ocidental)
Idioma:
Chinês
Revista:
Asian Pacific Journal of Tropical Biomedicine
Ano de publicação:
2021
Tipo de documento:
Artigo
Similares
MEDLINE
...
LILACS
LIS