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

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.

• Authors: Ran Yu, Peng Li
• Journal: Journal of virological methods (J Virol Methods) Vol. 301 Pg. 114424 (03 2022) ISSN: 1879-0984 [Electronic] Netherlands
• PMID: 34896453 (Publication Type: Journal Article, Research Support, Non-U.S. Gov't)
• Copyright: Copyright © 2021 Elsevier B.V. All rights reserved.

Chemical References

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

Topics

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