Computational View toward the Inhibition of SARS-CoV-2 Spike Glycoprotein and the 3CL Protease.

Hai-Feng Ji,Hongtao Zhang,Qian Chen,Zhen Qiao

doi:10.3390/computation8020053

Abstract

Since the outbreak of the 2019 novel coronavirus disease (COVID-19), the medical research community is vigorously seeking a treatment to control the infection and save the lives of severely infected patients. The main potential candidates for the control of viruses are virally targeted agents. In this short letter, we report our calculations on the inhibitors for the SARS-CoV-2 3CL protease and the spike protein for the potential treatment of COVID-19. The results show that the most potent inhibitors of the SARS-CoV-2 3CL protease include saquinavir, tadalafil, rivaroxaban, sildenafil, dasatinib, etc. Ergotamine, amphotericin b, and vancomycin are most promising to block the interaction of the SARS-CoV-2 S-protein with human ACE-2.

Highlights

As of 24 May 2020, over 5 millions people in the world have been confirmed as having the 2019 novel coronavirus disease (COVID-19), an infection with Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2) which is part of the Coronaviridae family of positive-sense single-stranded RNA viruses that includes SARS-CoV and MERS-CoV (Middle East Respiratory Syndrome coronavirus), both of which cause severe respiratory infections
SARS-CoV-2 was found to be closely related to two bat-derived Severe Acute Respiratory Syndrome (SARS)-like coronaviruses, with 87.5% and 87.6% shared identity [1]
1 shows the binding affinity of several ligands with SARS-CoV-2 3CL protease sorted according to the docking scores calculated from the Autodock Vina; Figure 2

Summary

Introduction

As of 24 May 2020, over 5 millions people in the world have been confirmed as having the 2019 novel coronavirus disease (COVID-19), an infection with Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2) (initially called 2019-nCoV before 11 February 2020) which is part of the Coronaviridae family of positive-sense single-stranded RNA viruses that includes SARS-CoV and MERS-CoV (Middle East Respiratory Syndrome coronavirus), both of which cause severe respiratory infections. Just a few weeks after the COVID-19 outbreak, the complete genome of SARS-CoV-2 was determined and reported to GenBank (accession MN908947). As revealed by the analysis, the SARS-CoV-2 shared 79% sequence identity to SARS-CoV. SARS-CoV-2 was found to be closely related to two bat-derived Severe Acute Respiratory Syndrome (SARS)-like coronaviruses, with 87.5% and 87.6% shared identity [1].

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Discussion

Conclusion