The mechanism of Huangqi Guizhi Decoction in improving pulmonary embolism based on network pharmacology and molecular docking technology

Abstract

This study explored the therapeutic targets and molecular mechanisms of Huangqi Guizhi Decoction (HGD) in alleviating pulmonary embolism (PE) by employing network pharmacology and molecular docking techniques. Firstly, the effective active components of the Chinese herbs in HGD were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database (TCMSP), and their potential therapeutic targets were predicted using the Swiss Target Prediction platform. Subsequently, PE- related target genes were obtained from the Online Mendelian Inheritance in Man (OMIM) database and GeneCards database. Then, the Wei Sheng Xin tool was used to generate a Venn diagram for identifying the common targets between the herb-related targets and PE-related targets. After screening these common targets, a “drug-component-target network” and a protein-protein interaction (PPI) network were constructed. Furthermore, Gene Ontology (GO) enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis were conducted on the intersecting targets, and molecular docking verification was performed using AutoDockTools and PyMol software. Finally, 20 active components were screened from Astragali Radix, 7 from Cinnamomi Ramulus, 13 from Paeoniae Radix Alba, 5 from Zingiberis Rhizoma Recens, and 29 from Jujubae Fructus, with a total of 983 therapeutic targets. Among these targets, 134 were associated with PE, and protein kinase B1 (AKT1), mitogen- activated protein kinase 1 (MAPK1), and transformation-related protein 53 (TP53) served as the core targets. The results of GO and KEGG enrichment analyses indicated that the alleviation of PE by HGD is mainly related to pathways including immune response, regulation of gene expression, atherosclerosis, and tumorigenesis. Molecular docking results showed that the key active components in HGD could bind to the core targets spontaneously and stably. This study revealed that HGD may alleviate symptoms in PE patients by regulating signaling pathways, modulating platelet function to exert anticoagulant effects, and regulating the expression of anti-inflammatory genes, which provided a direction for subsequent experimental research.

Keywords

Huangqi Guizhi Decoction / pulmonary embolism / network pharmacology / molecular docking

Acknowledgements

The work was supported by Research Project on Traditional Chinese Medicine in Heilongjiang Province in 2025 (Research on the pharmacological substance basis of Huangqi Guizhi decoction in improving acute pulmonary embolism and lung injury based on the theory of “Diaphoresis and expanding meridian” No. ZHY2025-043).

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