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Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay

For the COVID-19 pandemic caused by SARS-CoV-2, there are currently no effective drugs or vaccines to treat this coronavirus infection. In this study, we focus on the main protease enzyme of SARS-CoV-2, 3CL(pro), which is critical for viral replication. We employ explicit solvent molecular dynamics...

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Detalles Bibliográficos
Autores principales:	Loschwitz, Jennifer, Jäckering, Anna, Keutmann, Monika, Olagunju, Maryam, Eberle, Raphael J., Coronado, Monika Aparecida, Olubiyi, Olujide O., Strodel, Birgit
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier Inc. 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8007184/ https://www.ncbi.nlm.nih.gov/pubmed/33862474 http://dx.doi.org/10.1016/j.bioorg.2021.104862

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