Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease

Microb Pathog. 2020 Nov:148:104365. doi: 10.1016/j.micpath.2020.104365. Epub 2020 Jun 30.


Coronavirus (COVID-19) is an enveloped RNA virus that is diversely found in humans and that has now been declared a global pandemic by the World Health Organization. Thus, there is an urgent need to develop effective therapies and vaccines against this disease. In this context, this study aimed to evaluate in silico the molecular interactions of drugs with therapeutic indications for treatment of COVID-19 (Azithromycin, Baricitinib and Hydroxychloroquine) and drugs with similar structures (Chloroquine, Quinacrine and Ruxolitinib) in docking models from the SARS-CoV-2 main protease (M-pro) protein. The results showed that all inhibitors bound to the same enzyme site, more specifically in domain III of the SARS-CoV-2 main protease. Therefore, this study allows proposing the use of baricitinib and quinacrine, in combination with azithromycin; however, these computer simulations are just an initial step for conceiving new projects for the development of antiviral molecules.

Keywords: COVID-19; Inhibitors; Molecular docking.

MeSH terms

  • Antiviral Agents / chemistry*
  • Antiviral Agents / pharmacology*
  • Binding Sites / drug effects
  • COVID-19 / virology*
  • COVID-19 Drug Treatment
  • Coronavirus 3C Proteases / antagonists & inhibitors*
  • Coronavirus 3C Proteases / chemistry*
  • Cysteine Endopeptidases / chemistry
  • Cysteine Proteinase Inhibitors / chemistry
  • Cysteine Proteinase Inhibitors / pharmacology
  • Drug Discovery / methods
  • Drug Evaluation, Preclinical / methods
  • Humans
  • Molecular Docking Simulation
  • Protease Inhibitors / chemistry
  • Protease Inhibitors / pharmacology
  • SARS-CoV-2 / drug effects*
  • SARS-CoV-2 / enzymology


  • Antiviral Agents
  • Cysteine Proteinase Inhibitors
  • Protease Inhibitors
  • Cysteine Endopeptidases
  • Coronavirus 3C Proteases