河北工业科技2025，Vol.42Issue(6)：545-557,13.DOI:10.7535/hbgykj.2025yx06007
液质联用和网络药理学预测月季花抗氧化的质量标志物
Prediction of quality markers(Q-Markers)for antioxidant activity in Rosa chinensis Jacq.using UPLC-Q-TOF-MS/MS and network pharmacology
摘要
Abstract
To identify the key compounds responsible for the core antioxidant activity in Rosa chinensis Jacq.,and to provide precise targets for their medicinal development and quality control,the chemical constituents of Rosa chinensis Jacq.were first analyzed and identified using ultra performance liquid chromatography-quadrupole-time-of-flight tandem mass spectrometry(UPLC-Q-TOF-MS/MS).Next,protein-protein interaction(PPI)analysis was performed on the intersection targets of components and antioxidant-related targets.Subsequently,comprehensive and in-depth Gene Ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were conducted to predict potential targets.Finally,molecular docking technology was used to visualize the combinations with lower binding energy,so as to screen out the quality markers for antioxidant activity.The results show that a total of 70 compounds were identified from Rosa chinensis Jacq.,with 119 intersection targets between the compounds and antioxidant-related targets.An″active component-target-pathway″ network of Rosa chinensis Jacq.is constructed,and 10 core compounds as well as 5 core key targets are screened out.Betulinic acid,oleanolic acid,stigmasterol,kaempferol,hyperoside,and quercetin are preliminarily speculated to be the key quality markers responsible for the antioxidant effects of Rosa chinensis Jacq..The predicted targets,pathways,and quality markers can provide experimental ideas and theoretical basis for clarifying the research on the material basis of the antioxidant activity of Rosa chinensis Jacq..关键词
中药化学/月季花/超高效液相色谱-四极杆-飞行时间串联质谱/抗氧化/网络药理学/分子对接/质量标志物Key words
chemistry of Chinese materia medica/Rosa chinensis Jacq./UPLC-Q-TOF-MS/MS/antioxidant/network phar-macology/molecular docking/quality marker分类
医药卫生引用本文复制引用
李宁,田伟,姜晓娅,张泽昭,孟凡淼,王鑫国,牛丽颖..液质联用和网络药理学预测月季花抗氧化的质量标志物[J].河北工业科技,2025,42(6):545-557,13.基金项目
国家中医药管理局科技项目(GZY-KJS-2023-030) （GZY-KJS-2023-030）
河北省重点研发计划项目(23372502D) （23372502D）
河北省中医药管理局科研计划项目(2021099) （2021099）
