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

J Biomol Struct Dyn. 2022 Feb;40(2):685-695. doi: 10.1080/07391102.2020.1817786. Epub 2020 Sep 10.


3CLpro 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 3CLpro active sites. These findings showed that there were potential drugs that inhibit SARS-Cov-2's 3CLpro 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: 3CLpro; SARS-CoV-2; approved drugs; molecular dynamics; virtual screening.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • COVID-19*
  • Humans
  • Molecular Docking Simulation
  • Peptide Hydrolases
  • Pharmaceutical Preparations*
  • Protease Inhibitors / pharmacology
  • SARS-CoV-2


  • Pharmaceutical Preparations
  • Protease Inhibitors
  • Peptide Hydrolases

Grants and funding

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