In silico screening of potential anti-COVID-19 bioactive natural constituents from food sources by molecular docking

Highlights • Screen potential anti-COVID-19 bioactive natural ingredients from food sources through high-throughput molecular docking. • Quercetin, Luteolin and Isorhamnetin as antiviral active phytocompounds • Red wine, Chinese hawthorn and blackberry are rich dietary sources of polyphenols with reported health benefits, and they are recommended as preventive supplements
Objective Through molecular docking of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) 3CL hydrolytic enzyme (3CLpro) and angiotensin-converting enzyme Ⅱ (ACE2), to seek potential natural compounds that can resist Corona Virus Disease 2019 (COVID-19) using computer virtual screening technology. Methods Molecular docking was achieved by using the Autodock Vina software in this paper. The natural phytocompounds acting on 3CLpro and ACE2 were then selected from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). Afterward, the mechanism of action of phytocompounds was speculated. Results A total of six potential natural anti- COVID-19 phytocompounds were selected, which were evaluated by the “Absorption, Distribution, Metabolism and Excretion (ADME)” and "Lipinski” rules. The content of the six phytocompounds in various fruits and vegetables was determined by the literature mining. Red wine and Chinese hawthorn and blackberry were recommended as supplements because they contained antiviral phytocompounds. Conclusion Red wine and Chinese hawthorn and blackberry are theoretically proven to resist COVID-19 and are thus recommended as supplements to prevent the infection of COVID-19 during its outbreak period.