Mechanism of inhibition of SARS-CoV-2 M(pro) by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity

The SARS-CoV-2 main protease (M(pro)) is essential for replication of the virus responsible for the COVID-19 pandemic, and one of the main targets for drug design. Here, we simulate the inhibition process of SARS-CoV-2 M(pro) with a known Michael acceptor (peptidyl) inhibitor, N3. The free energy la...

Descripción completa

Detalles Bibliográficos
Autores principales: Arafet, Kemel, Serrano-Aparicio, Natalia, Lodola, Alessio, Mulholland, Adrian J., González, Florenci V., Świderek, Katarzyna, Moliner, Vicent
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179034/
https://www.ncbi.nlm.nih.gov/pubmed/34163906
http://dx.doi.org/10.1039/d0sc06195f

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179034/
https://www.ncbi.nlm.nih.gov/pubmed/34163906
http://dx.doi.org/10.1039/d0sc06195f

Ejemplares similares