Discovery of anti-SARS-CoV-2 agents from commercially available flavor via docking screening

Abstract

Flavor and spice are largely consumed in food, cosmetics, and pharmaceutical industries. A novel coronavirus, recently named the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), was first identified in humans in Wuhan, China in 2019. This study is to examine whether flavor components can prevent humans from SARS-CoV-2 infection. Given that the drugable antiviral target ACE2 receptor and viral main protease (Mpro) were reported, 169 compounds were screened against these two targets by using autodock vina. According to our docking screening, 10 antiviral components, including glycyrrhizic acid, theaflavin 3,3'-digallate, agnuside, fenflumizole, angelicide, sageone, oleanic acid, benzyl (3-fluoro-4-morpholine-4-yl phenyl) carbamate, glycerol ester of rosin, and endere S can directly bind to both host cell target ACE2 receptor and viral target Mpro, indicating their potential for SARS-CoV-2 treatment. In addition, experimental verification found that theaflavin 3,3'-digallate show significant inhibit Mpro/3CLpro activity.

Keywords

• 2019-ncov
• novel coronavirus pneumonia
• docking
• ace2
• viral main protease
• flavor