Comparative molecular investigation of the potential inhibitors against SARS-CoV-2 main protease: a molecular docking study.

Journal of Biomolecular Structure & Dynamics
Md Arif KhanMohammed Rahmatullah

Abstract

Recent outbreak of novel coronavirus and its rapid pandemic escalation in all over the world has drawn the attention to urgent need for effective drug development. However, due to prolonged vaccine and drug development procedure against a newly emerged devastating SARS-CoV-2 virus pathogen, repurposing of existing potential pertinent drug molecules would be preferable strategy to reduce mortality immediately and further development of new drugs to combat overall global Covid-19 crisis in all over the world. Herein, we have filtered 23 prospective drug candidates through literature review. Assessing evidences from molecular docking studies, it was clearly seen that, Epirubicin, Vapreotida, and Saquinavir exhibited better binding affinity against SARS-CoV-2 Main Protease than other drug molecules among the 23 potential inhibitors. However, 50 ns molecular dynamics simulation indicated the less mobile nature of the docked complex maintaining structural integrity. Our overall prediction findings indicate that Epirubicin, Vapreotida, and Saquinavir may inhibit COVID-19 by synergistic interactions in the active cavity and those results can pave the way in drug discovery although it has to be further validated by in-vitro and in-vivo ...Continue Reading

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Citations

Feb 10, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Md Zia UddinJesus Simal-Gandara
May 1, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Shafi MahmudJesus Simal-Gandara
May 28, 2021·Frontiers in Molecular Biosciences·Shafi MahmudMd Abu Saleh

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Software Mentioned

GROMOS
AutoDock Vina
YASARA
Pymol
Discovery Studio
SWISS PDB Viewer
mmff94

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