液质联用和网络药理学预测月季花抗氧化的质量标志物
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国家中医药管理局科技项目(GZY-KJS-2023-030); 河北省重点研发计划项目(23372502D); 河北省中医药管理局科研计划项目(2021099)[ZK)]


Prediction of quality markers (Q-Markers) for antioxidant activity in Rosa chinensis Jacq. using UPLC-Q-TOF-MS/MS and network pharmacology
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    摘要:

    为了明确月季花中发挥核心抗氧化作用的关键物质,为其药用开发与质量控制提供精准靶点,首先,利用超高效液相色谱-四极杆-飞行时间串联质谱(ultra performance liquid chromatography-quadrupole-time-of-flight tandem mass spectrometry,UPLC-Q-TOF-MS/MS)对月季花化学成分进行分析鉴定;其次,进行成分与抗氧化交集靶点的蛋白质-蛋白质相互作用(protein-protein interaction,PPI),并进行全面深入的基因本体(gene ontology,GO)功能和京都基因与基因组百科全书(kyoto encyclopedia of genes and gnomes,KEGG)通路富集分析,对潜在靶点进行预测;最后,利用分子对接技术对结合能较低的组合进行可视化,筛选抗氧化的质量标志物。结果表明:从月季花中共分析出70种化合物,得到化合物与抗氧化交集靶点119个,构建月季花“活性成分-靶点-通路”网络,筛选出10个核心化合物以及5个核心关键靶点;初步推测白桦脂酸、齐墩果酸、豆甾醇、山柰酚、金丝桃苷和槲皮素可能是月季花发挥抗氧化作用的关键质量标志物。预测出的靶点、通路及质量标志物能够为明确月季花抗氧化作用物质基础研究提供实验思路与理论基础。

    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..

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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

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  • 收稿日期:2025-06-27
  • 最后修改日期:2025-10-31
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  • 在线发布日期: 2025-12-02
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