基于HS-SPME-GC-MS及网络药理学探究百草伤膏治疗骨关节炎的作用机制OA

Objective To establish a headspace-solid phase microextraction-gas chromatography-mass spectrometry(HS-SPME-GC-MS)method for analyzing volatile components in Bai Cao Shang Gao(BCSG)and to investigate its potential mechanism for treating osteoarthritis(OA)based on network pharmacology.Methods Volatile components were identified via HS-SPME-GC-MS.Target prediction was performed using the Swiss Target Prediction,GeneCards,and Online Mendelian Inheritance in Man database.Intersecting targets formed a protein-protein interaction network.Performed Gene Ontology(GO),Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis,and molecular docking.Results Optimal extraction conditions for volatile components were extraction temperature 80℃,extraction time 55 min,equilibration time 10 min,and desorption time 4 min.A total of 46 components were identified and analyzed.88 drug-disease intersection targets were identified,with key targets including matrix metallopeptidase 9、caspase 3、prostaglandin-endoperoxide synthase 2、peroxisome proliferator-activated receptor gamma and hypoxia-inducible factor 1α;Enrichment analysis identified 226 pathways,primarily involving the hypoxia inducible factor 1 signaling pathway、tumor necrosis factor signaling pathway and osteoclast differentiation;molecular docking results indicated that three active components exhibited good binding affinity with core targets.Conclusion Volatile components in BCSG,including ethyl p-methoxycinnamate,eugenol,and trans-anethole,may exert therapeutic effects on OA through multi-target and multi-pathway mechanisms.