Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations

The SARS-CoV-2 main protease (Mpro) has been chosen as a conserved molecular target to develop broad-spectrum antiviral drugs. Using molecular docking and molecular dynamics (MD) simulations, a total of 5600 natural compounds available for virtual screening were tested to identify potential inhibito...

Descripción completa

Detalles Bibliográficos
Autores principales: Zhang, Chuanming, Zhang, Chao, Meng, Yanli, Li, Tai, Jin, Zhe, Hou, Shicheng, Hu, Chun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Mendeleev Communications. Published by ELSEVIER B.V. on behalf of the N. D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences. 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9141681/
http://dx.doi.org/10.1016/j.mencom.2022.05.013
Descripción
Sumario:The SARS-CoV-2 main protease (Mpro) has been chosen as a conserved molecular target to develop broad-spectrum antiviral drugs. Using molecular docking and molecular dynamics (MD) simulations, a total of 5600 natural compounds available for virtual screening were tested to identify potential inhibitors of SARS-CoV-2 Mpro. As a result, three natural compounds (pentagalloylglucose, malonylawobanin and gnetin E dihydride) were found to be potential inhibitors of SARS-CoV-2, which confirms the theoretical and practical significance of this approach for the design of SARS-CoV-2 inhibitors.

Ejemplares similares