| 摘要: |
| ［摘要］ 目的 基于网络药理学与分子对接研究导痰汤治疗高血压的作用机制。方法 通过中药系统药理学数据库分析平台（TCMSP）数据库和GeneCards数据库，获取导痰汤的活性成分、潜在作用靶点以及高血压靶点，取导痰汤潜在作用靶点与高血压靶点的交集进行分析。构建导痰汤活性成分-高血压靶点相互作用网络和蛋白互作（PPI）网络，筛选主要活性成分和核心作用靶点。通过基因本体（GO）功能分析和京都基因与基因组百科全书（KEGG）通路富集分析探讨导痰汤治疗高血压的潜在作用机制。通过分子对接方法分析主要活性成分与核心靶点的结合能力。结果 导痰汤作用靶点与高血压靶点的交集靶点共110个。导痰汤活性成分-高血压靶点的相互作用网络提取到度值（degree）≥20的活性成分共15个。110个交集靶点中参与PPI有109个，度值、介数、中心度均超过平均值的作用靶点有26个，推测为导痰汤治疗高血压的核心靶点。GO功能分析结果显示，从110个交集靶点获得146个富集结果（P<0.05），其中包括89个生物过程（BP）、42个分子功能（MF）和15个细胞组分（CC）。KEGG通路富集分析共鉴定出95条相关信号通路（P<0.05）。分子对接结果显示，β-谷甾醇、卡维丁、豆甾醇、木犀草素与肿瘤坏死因子（TNF）、白细胞介素-6（IL-6）、前列腺素内过氧化物合酶2（PTGS2）、雌激素受体1（ESR1）的结合能均低于0 kcal/mol。结论 导痰汤治疗高血压具有多成分、多靶点、多通路协同作用的特点。 |
| 关键词: 网络药理学 分子对接 导痰汤 高血压 |
| DOI：10.3969/j.issn.1674-3806.2026.02.13 |
| 分类号:R 932 |
| 基金项目:湖南省自然科学基金项目（编号：2024JJ9418，2024JJ9441）；湖南省教育厅重点项目（编号：25A0303）；湖南省教育厅青年项目（编号：23B0354）；湖南省卫生健康委卫生科研课题项目（编号：W20243176）；中药粉体与创新药物省部共建国家重点实验室培育基地开放基金项目（编号：24PTKF1022，24PTKF1009）；长沙市指导性科技计划项目（编号：RZd2501108） |
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| Study on the mechanisms of action of Daotan decoction in treatment of hypertension based on network pharmacology and molecular docking |
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LONG Yuanxiong1,2, FANG Chi1, LI Su3, YONG Sunan1,2
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1.Department of Discipline Development and Research Management, the First Hospital of Hunan University of Chinese Medicine, Changsha 410007, China; 2.National Key Laboratory Cultivation Base of Chinese Medicinal Powder & Innovative Medicine Jointly Established by Province and Ministry, Changsha 410208, China; 3.Department of Cardiology, the First Hospital of Hunan University of Chinese Medicine, Changsha 410007, China
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| Abstract: |
| ［Abstract］ Objective To study the mechanisms of action of Daotan decoction in treatment of hypertension based on network pharmacology and molecular docking. Methods The active ingredients of Daotan decoction, potential targets and hypertension targets were obtained through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) and GeneCards database. The intersection of the potential action targets of Daotan decoction and the hypertension targets were used for analysis. The active ingredients of Daotan decoction-hypertension target interaction network and protein-protein interaction(PPI) network were constructed. The main active ingredients and core targets of action were screened. The potential mechanisms of action of Daotan decoction in treatment of hypertension were explored via Gene Ontology(GO) functional analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment analysis. The binding ability of the main active ingredients to the core targets was analyzed by molecular docking method. Results There were a total of 110 intersection targets between the action targets of Daotan decoction and the hypertension targets. A total of 15 active ingredients with degree values ≥20 were extracted from the active ingredients of Daotan decoction-hypertension target interaction network. Among the 110 intersection targets, 109 targets were involved in the PPI network, and 26 action targets whose degree value, betweenness, and centrality all exceeded the average values were identified and presumed to be the core targets of Daotan decoction in treating hypertension. The results of GO functional analysis revealed that 146 enrichment results were obtained from the 110 intersecting targets(P<0.05), including 89 biological processes(BP), 42 molecular functions(MF), and 15 cellular components(CC). A total of 95 related signaling pathways were identified by using KEGG pathway enrichment analysis(P<0.05). The molecular docking results showed that the binding energy values of β-sitosterol, cavidine, stigmasterol and luteolin to tumor necrosis factor(TNF), interleukin-6(IL-6), prostaglandin-endoperoxide synthase 2(PTGS2), and estrogen receptor 1(ESR1) were all below 0 kcal/mol. Conclusion Daotan decoction has the characteristics of multi-component, multi-target and multi-pathway synergistic effects in treatment of hypertension. |
| Key words: Network pharmacology Molecular docking Daotan decoction Hypertension |
