目的 采用超高效液相-四级杆-静电场轨道阱高分辨质谱（UPLC-Q-Exactive Orbitrap-MS）鉴定赶黄草全草及其茎、叶主要成分，结合网络药理学和分子对接探究赶黄草保肝作用机制。方法 利用质谱采集数据结合对照品、相关文献、数据库检索，鉴定和表征赶黄草及其茎、叶化学成分；运用TCMSP数据库结合文献报道筛选活性成分，通过TCMSP、SwissTargetPrediction数据库查找活性成分靶点；通过基因数据库筛选疾病靶点。药物靶点与疾病靶点取交，输入String11.5数据库和Cytoscape 3.7.2软件构建PPI网络筛选出核心靶点。利用DAVID 6.8进行富集分析，Cytoscape 3.7.2软件构建“活性成分-靶基因-通路”网络，利用AutoDockTools 1.5.6软件对活性成分与作用靶点进行分子对接验证。结果 在赶黄草及其茎、叶提取物中共鉴定出64种化学成分；筛选活性成分28个，成分靶点与疾病靶点交集126个，关键活性成分15个，核心靶点24个；基因本体（gene ontology，GO）功能富集163个条目，京都基因与基因组百科全书（Kyoto encyclopedia of genes and genomes，KEGG）通路分析131条通路；分子对接结果显示，成分与靶点蛋白结合活性良好。结论 对赶黄草化学成分进行了较全面地研究，初步阐明了其药效物质基础，预测赶黄草可通过多组分、多靶点、多途径和多通路发挥保肝作用。

Objective To analyze and identify the chemical constituents of Penthorum chinense Pursh, and its stem and leaf by UPLC-Q-Exactive Orbitrap-MS, and combined with network pharmacology and molecular docking to explore the mechanism of liver-protective effects. Methods The chemical components of the P. chinense, and its stem and leaf were identified and characterized combined with reference materials, related literature and database retrieval. The TCMSP database was used to select the components, and the active ingredients were screened by combining literature reports. Active ingredient target search through TCMSP, SwissTargetPrediction database; Screening for disease targets through genetic databases. The drug targets were intersected with the disease targets, and the PPI network was constructed using String11.5 database and Cytoscape 3.7.2 software, and the core targets were screened. DAVID 6.8 was used enrichment analysis, Cytoscape 3.7.2 was used to construct the "active ingredient-target gene-pathway" network, and AutoDock Tools 1.5.6 was used to verify the molecular docking of active ingredients and targets. Results Sixty-four chemical components, including flavonoids, organic acids, lignans and phenylpropanoids were identified in the P. chinense, stem and leaf extracts, respectively. Among them, 28 active components were screened, 126 intersection of component targets and disease targets, and 15 key active components and 24 core targets were further screened by network topology; 163 entries were obtained by GO functional enrichment, and 131 entries were obtained by KEGG functional enrichment. The results of molecular docking showed that the screened active ingredients have good binding activity to the target proteins. Conclusion This study provides a comprehensive study of the chemical components in P. chinense, and initially elucidates its pharmacodynamic substances basis, and predicts its hepatoprotective effects through multi-component, multi-target, multi-access and multi-pathway.

山东省自然科学基金面上项目（ZR2019MH051）；山东省中医药科技项目（M-2023191）；山东省医药卫生科技发展计划项目（202213030509）