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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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
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author Nayeem, Shaik Mahammad
Sohail, Ershad Mohammed
Sudhir, Gajjela Priyanka
Reddy, Munnangi Srinivasa
author_facet Nayeem, Shaik Mahammad
Sohail, Ershad Mohammed
Sudhir, Gajjela Priyanka
Reddy, Munnangi Srinivasa
author_sort Nayeem, Shaik Mahammad
collection PubMed
description 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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spelling pubmed-75509112020-10-13 Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2 Nayeem, Shaik Mahammad Sohail, Ershad Mohammed Sudhir, Gajjela Priyanka Reddy, Munnangi Srinivasa Eur J Pharmacol Full Length Article 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. Elsevier B.V. 2021-01-05 2020-10-13 /pmc/articles/PMC7550911/ /pubmed/33065096 http://dx.doi.org/10.1016/j.ejphar.2020.173642 Text en © 2020 Elsevier B.V. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Full Length Article
Nayeem, Shaik Mahammad
Sohail, Ershad Mohammed
Sudhir, Gajjela Priyanka
Reddy, Munnangi Srinivasa
Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2
title Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2
title_full Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2
title_fullStr Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2
title_full_unstemmed Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2
title_short Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2
title_sort computational and theoretical exploration for clinical suitability of remdesivir drug to sars-cov-2
topic Full Length Article
url 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
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