The Discovery of Small Allosteric and Active Site Inhibitors of the SARS-CoV-2 Main Protease via Structure-Based Virtual Screening and Biological Evaluation

The main protease enzyme (M(pro)) of SARS-CoV-2 is one of the most promising targets for COVID-19 treatment. Accordingly, in this work, a structure-based virtual screening of 3.8 million ligand libraries was carried out. After rigorous filtering, docking, and post screening assessments, 78 compounds...

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Detalles Bibliográficos
Autores principales: Mahgoub, Radwa E., Mohamed, Feda E., Alzyoud, Lara, Ali, Bassam R., Ferreira, Juliana, Rabeh, Wael M., AlNeyadi, Shaikha S., Atatreh, Noor, Ghattas, Mohammad A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9572942/
https://www.ncbi.nlm.nih.gov/pubmed/36235244
http://dx.doi.org/10.3390/molecules27196710

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9572942/
https://www.ncbi.nlm.nih.gov/pubmed/36235244
http://dx.doi.org/10.3390/molecules27196710

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