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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...

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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

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