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

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 (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.

• Authors: Jing Xu, Liangqin Gao, Huiqing Liang, Shao-Dong Chen
• Journal: Nutrition (Burbank, Los Angeles County, Calif.) (Nutrition) Vol. 82 Pg. 111049 (02 2021) ISSN: 1873-1244 [Electronic] United States
• PMID: 33290972 (Publication Type: Journal Article, Research Support, Non-U.S. Gov't)
• Copyright: Copyright © 2020 The Authors. Published by Elsevier Inc. All rights reserved.

Chemical References

• Antiviral Agents
• Drugs, Chinese Herbal
• Phytochemicals

Topics

• Antiviral Agents (pharmacology)
• COVID-19 (prevention & control)
• Crataegus (chemistry)
• Drugs, Chinese Herbal (pharmacology)
• Humans
• Molecular Docking Simulation
• Phytochemicals (pharmacology)
• Rubus (chemistry)
• SARS-CoV-2 (drug effects)
• Wine (analysis)