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