基于UPLC-Q-TOF-MS联合网络药理学及分子对接的复方鱼腥草片质量标志物研究OA

This study employed the ultra high performance liquid chromatography quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF-MS)combined with network pharmacology to predict Q-Marker of com-pound Yuxingcao tablets.A total of 47 chemical components were identified by mass spectrometry.Com-bined with the previous research results,drug targets were screened by the SwissTargetPrediction data-base,and disease-related targets were obtained from the GeneCards database.Protein-protein interaction(PPI)network analysis was performed on 109 common drug-disease targets.Topological analysis via Cy-toscape3.10.2 software identified glyceraldehyde-3-phosphate dehydrogenase(GAPDH),protein kinase B1(AKT1),epidermal growth factor receptor(EGFR),signal transducer and activator of transcription 3(STAT3),and tumor necrosis factor(TNF)as potential key proteins for the anti-viral activity of com-pound Yuxingcao tablets.Enrichment analysis using the DAVID database identified 884 gene ontology(GO)functional terms and 163 Kyoto encyclopedia of genes and genomes(KEGG)pathways.Molecular docking results showed that the binding energies of six components,namely pinocembrin,quercetin,isorh-amnetin,baicalein-7-methyl ether,wogonin,and baicalein,with core target proteins were all below-7.0 kcal/mol,indicating strong binding affinity.This study not only systematically elucidated the chemical ba-sis of compound Yuxingcao tablets but also predicted the potential anti-viral Q-Marker via network phar-macology,providing a scientific basis for improving the quality control standards of this preparation.