Title : Remdesivir Strongly Binds to RNA-Dependent RNA Polymerase, Membrane Protein, and Main Protease of SARS-CoV-2: Indication From Molecular Modeling and Simulations.

Pub. Date : 2021

PMID : 34305617






6 Functional Relationships(s)
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1 In this study, we proposed that remdesivir strongly binds to membrane protein (Mprotein), RNA-dependent RNA polymerase (RDRP), and main protease (Mprotease) of SARS-CoV-2. remdesivir myomesin 2 Homo sapiens
2 It has been found that remdesivir binds to Mprotease, Mprotein, and RDRP with -7.8, -7.4, and -7.1 kcal/mol, respectively. remdesivir myomesin 2 Homo sapiens
3 It has been found that strong binding of remdesivir to Mprotein leads to decrease in structural deviations and gyrations. remdesivir myomesin 2 Homo sapiens
4 Furthermore, the eigenvalues and the trace of the covariance matrix were found to be low in case of Mprotease-remdesivir, Mprotein-remdesivir, and RDRP-remdesivir. remdesivir myomesin 2 Homo sapiens
5 Binding of remdesivir to Mprotease, Mprotein, and RDRP reduces the average motions in protein due to its strong binding. remdesivir myomesin 2 Homo sapiens
6 The MMPBSA calculations also suggested that remdesivir has strong binding affinity with Mprotein, Mprotease, and RDRP. remdesivir myomesin 2 Homo sapiens