SARS-CoV-2 proteases Mpro and PLpro: Design of inhibitors with predicted high potency and low mammalian toxicity using artificial neural networks, ligand-protein docking, molecular dynamics simulations, and ADMET calculations

The main (Mpro) and papain-like (PLpro) proteases are highly conserved viral proteins essential for replication of the COVID-19 virus, SARS-COV-2. Therefore, a logical plan for producing new drugs against this pathogen is to discover inhibitors of these enzymes. Accordingly, the goal of the present...

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Detalles Bibliográficos
Autores principales: Tumskiy, Roman S., Tumskaia, Anastasiia V., Klochkova, Iraida N., Richardson, Rudy J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Authors. Published by Elsevier Ltd. 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9788855/
https://www.ncbi.nlm.nih.gov/pubmed/36586228
http://dx.doi.org/10.1016/j.compbiomed.2022.106449

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9788855/
https://www.ncbi.nlm.nih.gov/pubmed/36586228
http://dx.doi.org/10.1016/j.compbiomed.2022.106449

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