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

13, July 2020 |

Authors:

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 vac- cine and drug development procedure against a newly emerged devastating SARS-CoV-2 virus patho- gen, 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 litera- ture 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, 50ns molecular dynamics simula- tion indicated the less mobile nature of the docked complex maintaining structural integrity. Our over- all 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 investigations.