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The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study

The inhibition mechanism of the main protease (M(pro)) of SARS-CoV-2 by ebselen (EBS) and its analog with a hydroxyl group at position 2 of the benzisoselenazol-3(2H)-one ring (EBS-OH) was studied by using a density functional level of theory. Preliminary molecular dynamics simulations on the apo fo...

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Detalles Bibliográficos
Autores principales:	Parise, Angela, Romeo, Isabella, Russo, Nino, Marino, Tiziana
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8467846/ https://www.ncbi.nlm.nih.gov/pubmed/34575955 http://dx.doi.org/10.3390/ijms22189792

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