基于网络药理学及分子对接技术分析祛湿散偏止痛汤治疗偏头痛的作用机制
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R285

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国家中医药管理局第四批中医(临床、基础) 优秀人才研修项目(J20184832009);国家中医药管理局中西医协同旗舰科室建设项目(国中医药综结合函法〔[2024〕221号);深圳市“医疗卫生三名工程”(SZZYSM202106009);宝安区医疗卫生科研项目(2025JD034)


Analysis of Mechanism of Qushi Sanpian Zhitong Decoction in Treating Migraine Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:基于网络药理学及分子对接技术分析祛湿散偏止痛汤治疗偏头痛的关键成分、核心靶点及潜在分子机制。方法:通过检索相关数据库、查阅文献等方法获取祛湿散偏止痛汤的活性成分、作用靶点和偏头痛相关靶点,将二者交集靶点导入STRING 12.0网站绘制PPI网络图,筛选核心靶点;并使用DAVID平台进行基因本体(GO) 功能和京都基因与基因组百科全书(KEGG) 通路富集分析,借助Cytoscape软件构建“药物-成分-交集靶点-疾病”网络,筛选关键活性成分。用ENA数据库对关键靶点进行验证。利用AutoDock、PyMOl软件完成核心靶点和关键活性成分的分子对接和可视化处理。结果:共筛选出祛湿散偏止痛汤178种活性成分,对应靶点1 002个,疾病靶点1 331个,药物疾病交集靶点207个。筛选出5个关键活性成分为谷甾醇、山柰酚、槲皮素、β-谷甾醇、豆甾醇;5个核心靶点为蛋白激酶B1(AKT1)、肿瘤坏死因子(TNF)、白细胞介素-1β(IL-1β)、信号转录激活因子3(STAT3)、前列腺素内过氧化物合酶2(PTGS2)。GO功能富集分析结果显示,祛湿散偏止痛汤干预偏头痛的潜在靶点主要定位于质膜、突触、树突等细胞结构;分子功能层面富集于G蛋白偶联血清素受体活性、神经递质受体活性及同源蛋白结合等条目,并参与细胞对外界刺激应答、化学突触传递、G 蛋白偶联受体-环核苷酸第二信使信号传导、细胞膜钙离子正向调控等生物学过程。KEGG分析主要涉及神经活性配体-受体相互作用信号通路、钙离子信号通路、糖尿病并发症中的晚期糖基化终末产物-受体(AGE-RAGE) 信号通路等。分子对接结果表明,关键活性成分与核心靶点均能良好结合。结论:祛湿散偏止痛汤可能通过作用于AKT1、IL-1β、PTGS2 等核心靶点,调控神经活性配体-受体相互作用、钙离子、AGE-RAGE等信号通路,发挥抗氧化、抗炎等作用,进而干预偏头痛。

    Abstract:

    Abstract: Objective: To analyze the key components, core targets, and potential molecular mechanisms of Qushi Sanpian Zhitong Decoction in treating migraine based on network pharmacology and molecular docking technology.Methods: Active ingredients, corresponding targets, and migraine-related targets of Qushi Sanpian Zhitong Decoction were obtained by searching relevant databases and reviewing literature. Intersecting targets between drugs and disease were imported into the STRING 12.0 database to construct a PPI network and screen core targets. Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed using the DAVID platform. A "drug-component-intersecting target-disease" network was constructed using Cytoscape software to screen key components. The key components were validated using the ENA database. Molecular docking and visualization of core targets and key components were performed using AutoDock and PyMOL software. Results : A total of 178 components of Qushi Sanpian Zhitong Decoction were screened, corresponding to 1 002 targets. There were 1 331 disease targets, with 207 intersecting targets between drugs and disease. Five key components were identified: sitosterol, kaempferol, quercetin, β-sitosterol, and stigmasterol. Five core targets were identified:AKT serine/threonine kinase 1 (AKT1),tumor necrosis factor (TNF), interleukin-1β( IL-1β),signal transducer and activator of transcription 3( STAT3),and prostaglandin-endoperoxide synthase 2 (PTGS2). The GO functional enrichment analysis showed that potential targets of Qushi Sanpian Zhitong Decoction in intervening in migraine were mainly localized to cellular structures such as plasma membrane,synapse, and dendrites. In terms of molecular function, they were enriched in G protein-coupled serotonin receptor activity, neurotransmitter receptor activity,and identical protein binding,and involved in biological processes such as cellular response to external stimuli, chemical synaptic transmission, G protein-coupled receptor-cyclic nucleotide second messenger signaling, and positive regulation of membrane calcium ion levels. The KEGG analysis primarily involved neuroactive ligand-receptor interaction signaling pathway, calcium signaling pathway, and advanced glycation end products-receptor for advanced glycation end products (AGE-RAGE) signaling pathway in diabetic complications. Molecular docking results showed that the key components exhibited good binding affinity with the core targets. Conclusion: Qushi Sanpian Zhitong Decoction may act on targets centered on AKT1, IL-1β, and PTGS2 through signaling pathways such as neuroactive ligand-receptor interaction,calcium,and AGE-RAGE,exerting antioxidant and anti-inflammatory effects,thereby intervening in migraine.

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肖海伦,李心乐,孙炜,卢秀煦,李小竟,吕光耀.基于网络药理学及分子对接技术分析祛湿散偏止痛汤治疗偏头痛的作用机制[J].新中医,2026,58(19):246-256

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  • 在线发布日期: 2026-10-16
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