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Supercomputer simulation of the covalent inhibition of the main protease of SARS-CoV-2

Molecular modeling tools were applied to design a potential covalent inhibitor of the main protease (M(pro)) of the SARS-CoV-2 virus and to investigate its interaction with the enzyme. The compound includes a benzoisothiazolone (BZT) moiety of antimalarial drugs and a 5-fluoro-6-nitropyrimidine-2,4(...

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Detalles Bibliográficos
Autores principales:	Nemukhin, A. V., Grigorenko, B. L., Lushchekina, S. V., Varfolomeev, S. D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer US 2022
Materias:	Full Articles
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8761045/ https://www.ncbi.nlm.nih.gov/pubmed/35068913 http://dx.doi.org/10.1007/s11172-021-3319-8

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