In Silico Study of Selected Natural Products as SARS-CoV-2 MPro Binder: Molecular Docking and Molecular Dynamics Simulation
Abstract
Abstract The SARS-CoV-2 virus is the causative agent of COVID-19 still pose significant threat to humanity. Discovery of an effective medication regime against this infection still under development. In the present study the potentiality of selected naturally occurring compounds as a SARS-CoV-2 MPro binder were investigated employing molecular docking and dynamics simulation. The Quantum chemical calculations were used to optimize the 3 D geometry of hits. Known inhibitor profiles were used for comparison purposes. The values of Binding Energy showed that the majority of natural ligands have better affinity to MPro, compared to drugs used to cure SARS-CoV-2. The biological and pharmacological properties of these ligands were on the same side as the docking and molecular dynamic results.
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