Abstract
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 (3CL pro ) and angiotensin-converting enzyme 2 (ACE2).
Methods: Molecular docking was achieved by using the Autodock Vina software. The natural phytocompounds acting on 3CL pro 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.
Keywords: Angiotensin-converting enzyme 2; COVID-19; Chinese hawthorn and blackberry; Molecular docking; Red wine; SARS-CoV-2 3CL hydrolytic enzyme.
【저자키워드】 COVID-19, molecular docking, angiotensin-converting enzyme 2, Chinese hawthorn and blackberry, Red wine, SARS-CoV-2 3CL hydrolytic enzyme., 【초록키워드】 SARS-CoV-2, ACE2, coronavirus, Antiviral, Infection, molecular docking, Traditional Chinese medicine, Virtual screening, Pharmacology, 3CL pro, docking, severe acute respiratory syndrome Coronavirus, angiotensin-converting enzyme 2, metabolism, ADME, Red wine, Medicine, outbreak, respiratory, distribution, mechanism of action, mechanism, 3CL, Angiotensin-converting enzyme, angiotensin, followed by, acute respiratory syndrome, acute respiratory syndrome coronavirus, acute respiratory syndrome coronavirus 2, enzyme, Compound, Chinese, promise, Autodock Vina software, blackberry, content, speculation, System, Prevent, selected, evaluated, was determined, acting, Red, Traditional,