Virtual Screening of Active Anti-SARS-CoV-2 Components from Aquilaria sinensis (Lour.) Spreng. with the Molecular Docking Technology

To screen the potential active anti-SARS-CoV-2 components of Aquilaria sinensis (Lour.) Spreng. with the molecular docking technology and guide the discovery of drugs from small molecules of A. sinensis (Lour.) Spreng. as a potential blocker and inhibitor of SARS-COV-2, small molecules of A. sinensis were collected and docked with angiotensin converting enzyme 2 (ACE2) and SARS-CoV-2 3CL hydrolase (3CLpro) respectively. The screening results were optimized by combining the Glide Score with the interaction mode between the compounds and the targeting receptor protein, and then the small molecular compounds of A. sinensis which had the potential anti-SARS-CoV-2 activity were obtained. The molecular docking results showed that there were 6 components that could be used as ACE2 binding blockers and 4 components that could be used as 3CLpro inhibitors, all of which were 2- (2-phenylethyl) chromone compounds. The main modes of action were hydrogen bond, hydrophobe and π-π conjugate interaction. Among them, 5, 6, 7, 8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenethyl) -5, 6, 7, 8-tetrahydro-4H-chromen-4-one formed the most hydrogen bonds with the target protein and had the best molecular docking effect. The virtual screening method based on molecular docking can quickly screen the active anti- SARS-CoV-2 ingredient in A. sinensis, among which priority can be given to 5, 6, 7, 8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenethyl)-5, 6, 7, 8-tetrahydro-4H-chromen-4-one, for further discovery of new anti-COVID-19 drugs.