目的 基于超高效液相色谱–四级杆–飞行时间串联质谱（UHPLC-Q-TOF-MS）法、网络药理学和分子对接验证探讨金莲花抗炎的药效物质及机制。方法 根据质谱信息结合对照品、文献和数据库指认金莲花中化学成分信息；借助Swiss ADME平台及查询文献来筛选金莲花潜在活性成分；通过Swiss Target Prediction数据库预测金莲花活性成分的作用靶点；采用OMIM、GeneCards、DrugBank、DisGeNET数据库获取炎症的相关靶点；利用Venn图取药物活性成分靶点与疾病靶点交集后，用STRING数据库构建蛋白质相互作用网络（PPI）；用Metascape数据库对核心靶点进行基因本体论（GO）富集分析和京都基因与基因组百科全书（KEGG）通路分析；借助Cytoscape软件构建“活性成分–炎症靶点–富集通路”网络；采用分子对接技术进行初步验证。结果 从金莲花中共鉴别出38个化合物，包括黄酮类23个，有机酸类10个，香豆素类1个，单糖2个以及苯乙素类2个；网络药理学研究表明，金莲花可能通过鼠尾草素、蓟黄素、香叶木素、阿魏酸、槲皮素和芹菜素等成分，作用于肿瘤坏死因子（TNF）、蛋白激酶B1（Akt1）、血管内皮生长因子A（VEGFA）、前列腺素内过氧化物合酶2（PTGS2）、表皮生长因子受体（EGFR）、酪氨酸蛋白激酶（SRC）等核心靶点，来调节癌症中的途径（pathways in cancer）、血脂与动脉粥样硬化（lipid and atherosclerosis）、磷脂酰肌醇-3-激酶（PI3K）/Akt、TNF、白细胞介素-17（IL-17）、丝裂原活化蛋白激酶（MAPK）、晚期糖基化终末产物-糖基化终末产物受体（AGE-RAGE）、缺氧诱导因子-1（HIF-1）等信号通路，从而发挥抗炎作用；分子对接验证结果表明，金莲花抗炎药效成分与疾病靶点蛋白具有较强的结合活性。结论 揭示了金莲花通过多成分、多靶点、多通路联合发挥抗炎作用的机制，为后续临床应用提供科学合理的理论基础。

Objective To explore the anti-inflammation material basis and mechanism of Trollius chinensis Bge. based on UHPLC-Q-TOF-MS, network pharmacology and molecular docking verification. Methods The chemical constituents of Trollius chinensis Bge. were identified according to the information of mass spectrometry combined with the standard, literature and database. Using Swiss ADME platform and literature inquiry to screen the potential active ingredients of Trollius chinensis Bge. Predicted the target of active components of Trollius chinensis Bge.by Swiss Target Prediction database. The relevant targets of inflammation were obtained from OMIM, GeneCards, DrugBank, and DisGeNET databases. After the intersection of drug active ingredient targets and disease targets was obtained using Venn diagram, protein-protein interaction network (PPI) was constructed by using STRING database. GO enrichment analysis and KEGG pathway analysis were carried out through the Metascape database. The network of "active ingredients-inflammation targets-enrichment pathways" was constructed with the Cytoscape software. Molecular docking technology was used for preliminary verification. Results A total of 38 compounds were identified from Trollius chinensis Bge. including 23 flavonoids, 10 organic acids, 1 coumarin, 2 monosaccharides and 2 styrenes. Network pharmacological research showed that Trollius chinensis Bge. may acted on TNF, Akt1, VEGFA, PTGS2, EGFR, SRC and other core targets through salvigenin, cirsimaritin, diosmetin, ferulic acid, quercetin, apigenin and other active compounds, regulating pathways in cancer, lipid and atherosclerosis, PI3K/Akt signaling pathway, TNF signaling pathway, IL-17 signaling pathway, MAPK signaling pathway, AGE-RAGE signaling pathway, HIF-1 signaling pathway and other pathways, thus exert anti-inflammation effects. The results of molecular docking verification showed that the anti-inflammation components of Trollius chinensis Bge. had strong binding activity with disease target proteins. Conclusion Preliminatively revealing the anti-inflammation effects of Trollius chinensis Bge. through the combination of multi-components, multi-targets and multi-pathways, providing a scientific and reasonable theoretical basis for subsequent clinical application.

R285.5

中国中医科学院中央本级重大增减支项目（2060302）