An integrated approach using molecular docking, network pharmacology, and UPLC-Q-TOF-MS analysis to investigate the chemical makeup and mechanism of Xiaoqinglong decoction against asthma

Objective: This study aims to investigate the potential mechanisms by which Xiaoqinglong decoction (XQLD) exerts its therapeutic effects on asthma. This will be achieved through the application of the UPLC-Q-TOF-MS coupling technique, integrated with network pharmacology and molecular docking methodologies. Methods: The UPLC-Q-TOF-MS technique was employed to perform a qualitative analysis of both the aqueous extract of XQLD and the drug-containing serum. The Swiss TargetPrediction, OMIM, and GeneCards databases were utilized to identify blood-derived components and disease-associated targets. Subsequently, a protein-protein interaction (PPI) network was constructed by intersecting these datasets to identify key targets, which were then subjected to Gene Ontology (GO) functional analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis. Cytoscape software facilitated the construction of a 'drug-component- disease-target' network to enable visualization and analysis, thereby aiding in the prediction of targets and signaling pathways of XQLD in the treatment of asthma. Finally, molecular docking of the pertinent incoming components to the central target was conducted utilizing AutoDock Vina and PyMol software. Results: A comprehensive analysis identified 102 components within the aqueous extract of XQLD, alongside 93 components in the drug-containing serum. Additionally, 90 compound-disease shared targets and 45 key targets were identified through PPI network analysis. Notably, compounds such as apigenin, l-asarinin, 6-shogaol, ellagic acid, kaempferol, and naringenin are pivotal in mediating the therapeutic effects of XQLD in asthma treatment. The primary molecular targets of XQLD for asthma include SRC, AKT1, EGFR, ESR1, HIF1A, and PIK3CA. The results of the molecular docking analysis indicated that the binding energies between the core target and the active ingredient were <=-5.5 kcal/mol, demonstrating a strong affinity. Conclusion: This study elucidated the chemical composition, potential targets, and action pathways of the aqueous extract of XQLD and its drug- containing serum. It preliminarily identified the material basis and mechanism of action, thereby providing a foundation for further in-depth research into the mechanisms underlying XQLD and its clinical applications.