Screening of potential spike glycoprotein / ACE2 dual antagonists against COVID-19 in silico molecular docking

J Virol Methods. 2022 Mar:301:114424. doi: 10.1016/j.jviromet.2021.114424. Epub 2021 Dec 10.

Abstract

The novel coronavirus disease has spread rapidly and caused sustained pressure on economic and medical resources to many countries. Vaccines and effective drugs are needed to fight against the epidemic. Traditional Chinese Medicine (TCM) plays an important and effective role in the treatment of COVID-19. Therefore, the active components of TCM are potential structural basis for the discovery of antiviral drugs. Through screening by molecular docking, Oleanolic acid, Tryptanthrin, Chrysophanol and Rhein were found to have better spike protein and ACE2 inhibitory activity, which could block the invasion and recognition of SARS-CoV-2 at the same time, should be investigated as antiviral candidates.

Keywords: ACE2; Dual antagonists; SARS-CoV-2; Spike glycoprotein.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Angiotensin-Converting Enzyme 2* / antagonists & inhibitors
  • Antiviral Agents / chemistry
  • Antiviral Agents / pharmacology
  • COVID-19*
  • Glycoproteins / metabolism
  • Humans
  • Molecular Docking Simulation
  • Protein Binding
  • SARS-CoV-2
  • Spike Glycoprotein, Coronavirus* / antagonists & inhibitors
  • Spike Glycoprotein, Coronavirus* / metabolism

Substances

  • Antiviral Agents
  • Glycoproteins
  • Spike Glycoprotein, Coronavirus
  • spike protein, SARS-CoV-2
  • ACE2 protein, human
  • Angiotensin-Converting Enzyme 2