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In Silico Study towards Repositioning of FDA-Approved Drug Candidates for Anticoronaviral Therapy: Molecular Docking, Molecular Dynamics and Binding Free Energy Calculations

The SARS-CoV-2 targets were evaluated for a set of FDA-approved drugs using a combination of drug repositioning and rigorous computational modeling methodologies such as molecular docking and molecular dynamics (MD) simulations followed by binding free energy calculations. Six FDA-approved drugs inc...

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Detalles Bibliográficos
Autores principales:	Qayed, Wesam S., Ferreira, Rafaela S., Silva, José Rogério A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9505381/ https://www.ncbi.nlm.nih.gov/pubmed/36144718 http://dx.doi.org/10.3390/molecules27185988

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