Related Experiment Video
Updated: Nov 26, 2025
Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
In silico screening of potential anti-COVID-19 bioactive natural constituents from food sources by molecular docking
Jing Xu1, Liangqin Gao2, Huiqing Liang3
1College of Ocean and Earth Sciences, Xiamen University, Xiamen, Fujian Province, China.
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.
More Related Videos
06:03Use of Viral Entry Assays and Molecular Docking Analysis for the Identification of Antiviral Candidates against Coxsackievirus A16
Published on: July 15, 2019
10:25Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology
Published on: November 22, 2024
Related Concept Videos
01:26Drug Discovery: Overview
02:40Ligand Binding Sites
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...