Exploring the Mechanism of Gentiana veitchiorum in Treating Asthma Through Network Pharmacology, Untargeted Metabolomics, and Molecular Docking Technology

ABSTRACT To investigate the mechanism of Gentiana veitchiorum in treating asthma using network pharmacology and untargeted metabolomics, with validation by molecular docking. LC–MS/MS was employed to comprehensively analyze metabolites in flowers of G. veitchiorum collected from Taoheyuan National Wetland Park. Asthma‐related compounds were retrieved from TCMSP and compared with identified metabolites. Potential targets were predicted using TCMSP and Uniprot, while asthma‐related targets were acquired from GeneCards. Common targets were selected to construct compound‐target and protein–protein interaction networks using Cytoscape and STRING. Functional enrichment analysis was performed via DAVID. The top three bioactive components with the most targets were molecularly docked with the top 10 hub targets. In total, 904 metabolites were identified. Among them, 23 matched known anti‐asthma compounds from TCMSP. Intersection analysis revealed 388 common targets between drug and disease. Kaempferol, luteolin, and isorhamnetin showed the highest number of target associations. Molecular docking demonstrated strong binding between kaempferol and PRKACA. G. veitchiorum may treat asthma through active compounds like kaempferol, luteolin, and isorhamnetin, modulating core genes such as TP53, AKT1, IL6, TNF, and PRKACA. This study provides a scientific foundation for further clinical research and development of G. veitchiorum in treating asthma and other diseases.