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

OBJECTIVES

The aim of this study was to seek potential natural compounds that can resist COVID-19 using computer virtual screening technology through molecular docking of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) 3CL hydrolytic enzyme (3CLpro) and angiotensin-converting enzyme 2 (ACE2).

METHODS

Molecular docking was achieved by using the Autodock Vina software. The natural phytocompounds acting on 3CLpro and ACE2 were then selected from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform. This was followed by speculation on the mechanism of action of phytocompounds.

RESULTS

Six potential natural anti-COVID-19 phytocompounds were selected and were evaluated for absorption, distribution, metabolism and excretion (ADME) and Lipinski rules. The content of the six phytocompounds in various fruits and vegetables was determined via a literature search. Red wine, Chinese hawthorn, and blackberry were recommended as supplements because they contained antiviral phytocompounds.

CONCLUSION

Red wine, Chinese hawthorn, and blackberry show promise for resisting COVID-19 and are thus recommended as supplements to prevent the infection of COVID-19 during its outbreak period.