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Structure-based virtual screening and molecular dynamics simulation studies to discover new SARS-CoV-2 main protease inhibitors

Computational methods were used to filter two datasets (> 8,000 compounds) based on two criteria: higher binding affinity for M(PRO) than cocrystallized inhibitor and binding interactions with M(PRO) catalytic dyad (Cys145 and His41). After virtual screening involving ranking and reranking, eleve...

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Detalles Bibliográficos
Autores principales:	Ibezim, A., Onuku, R.S., Ntie-Kang, F., Nwodo, N.J., Adikwu, M.U.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Published by Elsevier B.V. on behalf of African Institute of Mathematical Sciences / Next Einstein Initiative. 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8438860/ https://www.ncbi.nlm.nih.gov/pubmed/34541426 http://dx.doi.org/10.1016/j.sciaf.2021.e00970

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