Objective:

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To seek potential Chinese herbal medicine (CHM) for the treatment of coronavirus disease 2019 (COVID-19) through the molecular docking of the medicine with SARS-CoV-2 3CL hydrolytic enzyme and the angiotensin converting enzyme Ⅱ (ACE2) as receptors

using computer virtual screening technique

so as to provide a basis for combination forecasting.

Methods:

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The molecular docking of CHM with the SARS-Cov-2 3CL hydrolase and the ACE2 converting enzyme

which were taken as the targets

was achieved by the Autodock Vina software. The CHM monomers acting on 3CLpro and ACE2 receptors were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform

the active ingredients were selected

and the key CHMs and compounds were speculated. Based on the perspective of network pharmacology

the chemical-target network was constructed

and the functional enrichment analysis of gene ontology and the pathway enrichment analysis of Kyoto encyclopedia of genes and genomes were carried out by DAVID to speculate about the mechanism of action of the core drug pairs.

Results:

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There are 6 small molecule compounds that have the optimal binding energy with the two target proteins. Among 238 potential anti-COVID-19 herbs screened in total

16 kinds of CHM containing the most active ingredients

and 5 candidate anti-COVID-19 herbs that had been used in high frequency

as well as a core drug pair

namely

Forsythiae Fructus-Lonicerae Japonicae Flos

were selected.

Conclusion:

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The core drug pair of

Forsythiae Fructus-Lonicerae Japonicae Flos

containing multiple components and targets is easy to combine with 3CLpro and ACE2

and exerts an anti-COVID-19 pneumonia effect through multi-component and multi-target

and plays the role of anti-COVID-19 pneumonia in multi-pathway.