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Identification of potential binders of the main protease 3CL(pro) of the COVID-19 via structure-based ligand design and molecular modeling

We have applied a computational strategy, using a combination of virtual screening, docking and molecular dynamics techniques, aimed at identifying possible lead compounds for the non-covalent inhibition of the main protease 3CL(pro) of the SARS-CoV2 Coronavirus. Based on the X-ray structure (PDB co...

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Detalles Bibliográficos
Autores principales:	Macchiagodena, Marina, Pagliai, Marco, Procacci, Piero
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier B.V. 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7165110/ https://www.ncbi.nlm.nih.gov/pubmed/32313296 http://dx.doi.org/10.1016/j.cplett.2020.137489

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