Virtual screening of approved clinic drugs with main protease (3CL^pro) reveals potential inhibitory effects on SARS-CoV-2

Abstract

3CL^pro is the main protease of the novel coronavirus (SARS-CoV-2) responsible for their intracellular duplication. Based on virtual screening technology and molecular dynamics simulation, we found 23 approved clinical drugs such as Viomycin, Capastat, Carfilzomib and Saquinavir, which showed high affinity with the 3CL^pro active sites. These findings showed that there were potential drugs that inhibit SARS-Cov-2's 3CL^pro in the current clinical drug library, and these drugs can be further tested or chemically modified for the treatment of COVID-19.

Communicated by Ramaswamy H. Sarma

Keywords:

• SARS-CoV-2
• 3CL^pro
• approved drugs
• virtual screening
• molecular dynamics

Acknowledgements

We really appreciate that the Zihe Rao team of Shanghai Tech University shared the coordinate files of the 3CL^pro crystal structure for us to conduct the study. We also thank that Miss. Marilou Ochivillo kindly gave language editing of the manuscript.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by Operating Fund of Guangdong Provincial Key Laboratory of Bioengineering Medicine [No. 2014B030301050].