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


ABSTRACT: 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.

SUBMITTER: Nayeem SM 

PROVIDER: S-EPMC7550911 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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

Nayeem Shaik Mahammad SM   Sohail Ershad Mohammed EM   Sudhir Gajjela Priyanka GP   Reddy Munnangi Srinivasa MS  

European journal of pharmacology 20201013


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  ...[more]

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