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

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

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

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.

2020

coronavirus, spike protein, covid-19, Protease, inhibition, computational

10.3390/computation8020053

Epidemiology and Health

Korean Society of Epidemiology

Electronic computers. Computer science