Computationally driven discovery of SARS-CoV-2 M(pro) inhibitors: from design to experimental validation

We report a fast-track computationally driven discovery of new SARS-CoV-2 main protease (M(pro)) inhibitors whose potency ranges from mM for the initial non-covalent ligands to sub-μM for the final covalent compound (IC(50) = 830 ± 50 nM). The project extensively relied on high-resolution all-atom m...

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Detalles Bibliográficos
Autores principales: El Khoury, Léa, Jing, Zhifeng, Cuzzolin, Alberto, Deplano, Alessandro, Loco, Daniele, Sattarov, Boris, Hédin, Florent, Wendeborn, Sebastian, Ho, Chris, El Ahdab, Dina, Jaffrelot Inizan, Theo, Sturlese, Mattia, Sosic, Alice, Volpiana, Martina, Lugato, Angela, Barone, Marco, Gatto, Barbara, Macchia, Maria Ludovica, Bellanda, Massimo, Battistutta, Roberto, Salata, Cristiano, Kondratov, Ivan, Iminov, Rustam, Khairulin, Andrii, Mykhalonok, Yaroslav, Pochepko, Anton, Chashka-Ratushnyi, Volodymyr, Kos, Iaroslava, Moro, Stefano, Montes, Matthieu, Ren, Pengyu, Ponder, Jay W., Lagardère, Louis, Piquemal, Jean-Philip, Sabbadin, Davide
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8966641/
https://www.ncbi.nlm.nih.gov/pubmed/35432906
http://dx.doi.org/10.1039/d1sc05892d

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