Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2

A methodology for the exploration of clinical suitability of Remdesivir drug to SARS-CoV-2 main protease based on the computational, theoretical analysis pertinent to Gibb's free energy computed from the Molecular Dynamic simulations with OPLS-AA force field at 300 K/atmospheric pressure and th...

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Detalles Bibliográficos
Autores principales: Nayeem, Shaik Mahammad, Sohail, Ershad Mohammed, Sudhir, Gajjela Priyanka, Reddy, Munnangi Srinivasa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Full Length Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7550911/
https://www.ncbi.nlm.nih.gov/pubmed/33065096
http://dx.doi.org/10.1016/j.ejphar.2020.173642
Descripción
Sumario:A methodology for the exploration of clinical suitability of Remdesivir drug to SARS-CoV-2 main protease based on the computational, theoretical analysis pertinent to Gibb's free energy computed from the Molecular Dynamic simulations with OPLS-AA force field at 300 K/atmospheric pressure and the variation of thermodynamic potentials over the entire simulation run of 100 ns. This study emphasized the suitability of Remdesivir drug to SARS-CoV-2 protein and the same is emphasized by the results of global clinical trials. This methodology can be applied for future design, development of more specific repurposed inhibitors for the treatment of SARS-CoV-2 infection.

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