成都大学学报（自然科学版）2026，Vol.45Issue(2)：119-126,8.DOI:10.3969/j.issn.1004-5422.2026.02.002
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
Study on Q-Marker of Compound Yuxingcao Tablets Based on UPLC-Q-TOF-MS and Network Pharmacology Combined with Molecular Docking
摘要
Abstract
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.关键词
复方鱼腥草片/网络药理学/分子对接/质量标志物Key words
compound Yuxingcao tablets/network pharmacology/molecular docking/Q-Marker分类
医药卫生引用本文复制引用
罗霄,张良,康帅,李婷婷,艾光丽,代琪,李及,毛腾霄,朱小兰,梁恒兴..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[J].成都大学学报（自然科学版）,2026,45(2):119-126,8.基金项目
国家重点研发计划—中医药现代化专项(2023YFC3504101) （2023YFC3504101）
