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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...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2020
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| Materias: | |
| 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 |