Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro

The main protease (3CLpro) of SARS-CoV and SARS-CoV-2 is a promising target for discovery of novel antiviral agents. In this paper, new possible inhibitors of 3CLpro with high predicted binding affinity were detected through multistep computer-aided molecular design and bioisosteric replacements. Fo...

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Detalles Bibliográficos
Autores principales: Tumskiy, Roman S., Tumskaia, Anastasiia V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8277558/
https://www.ncbi.nlm.nih.gov/pubmed/34276059
http://dx.doi.org/10.1016/j.cplett.2021.138894

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