Investigation of small molecule inhibitors of the SARS-CoV-2 papain-like protease by all-atom microsecond modelling, PELE Monte Carlo simulations, and in vitro activity inhibition

The SARS-CoV-2 papain-like (PL(pro)) protease is essential for viral replication. We investigated potential antiviral effects of hypericin relative to the well-known noncovalent PL(pro) inhibitor GRL-0617. Molecular dynamics and PELE Monte Carlo simulations highlight favourable binding of hypericin...

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Detalles Bibliográficos
Autores principales: Liang, Julia J., Pitsillou, Eleni, Ververis, Katherine, Guallar, Victor, Hung, Andrew, Karagiannis, Tom C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693950/
https://www.ncbi.nlm.nih.gov/pubmed/34961797
http://dx.doi.org/10.1016/j.cplett.2021.139294

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693950/
https://www.ncbi.nlm.nih.gov/pubmed/34961797
http://dx.doi.org/10.1016/j.cplett.2021.139294

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