Screening Virtual ACE2 Enzyme Inhibitory Activity of Compounds for COVID-19 Treatment Based on Molecular Docking
Authors: Thanh Tung Bui , Hong Minh Phạm , Nhu Son Nguyen , The Hai Pham 
Published: December 2020

This study uses an in silico screening docking model to evaluate the ACE2 inhibitory activity of natural compounds and drugs. The study collected 49 compounds and evaluated the ACE2 inhibitory effect in silico. The study results show that 11 out of the 49 compounds had stronger inhibitory activity on ACE2 than MLN-4760. Lipinski’s rule of five criteria and predictive pharmacokinetic-toxicity analysis show that eight compounds including quercetin, galangin, quisinostat, fluprofylline, spirofylline, RS 504393, TNP and GNF-5 had drug-likeness. These compounds could be potential drug for the Covid-19 treatment.

Keywords

SARS-CoV-2S, Covid-19, ACE2, molecular docking, in silico.

References

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