基于网络药理学与分子对接技术探索清润四边汤外用治疗外阴硬化性苔藓的作用机制研究OA
Exploring the mechanism of action of Qingrun Sibian decoction in treating vulvar lichen sclerosus by external application:a study based on network pharmacology and molecular docking
目的:基于网络药理学与分子对接技术探讨清润四边汤外用治疗外阴硬化性苔藓的作用机制.方法:本研究利用中药系统药理学数据库与分析平台(TCMSP)及本草组鉴(HERB)数据库对清润四边汤主要药物的活性成分及其作用靶点进行筛选,继而查阅人类基因信息数据库(GeneCards)与人类孟德尔遗传研究平台(OMIM),获取疾病作用靶点,将药物靶点与疾病靶基因取交集,构建蛋白质-蛋白质相互作用网络,借助DAVID 数据库开展潜在核心作用靶点基因的基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析,最终运用分子对接技术验证清润四边汤的生物活性成分与核心靶点的分子结合能力.结果:筛选出清润四边汤有效成分 166 种、作用靶点 597 个,主要有槲皮素、木犀草素、芹菜素、山柰酚、降桂木生黄亭等关键成分,肿瘤蛋白p53(tumor protein p53,TP53)、雌激素受体α(estrogen receptor alpha,ERα)、抗凋亡蛋白B 淋巴细胞瘤-2(B-cell lymphoma-2,BcL-2)、表皮生长因子受体(epidermal growth factor receptor,EGFR)、人表皮生长因子受体2(human epidermal growth factor receptor 2,ERBB2)等核心靶点.通过调控内分泌抵抗、癌症信号通路、雌激素信号通路、表皮生长因子受体酪氨酸激酶抑制剂耐药等信号通路治疗外阴硬化性苔藓.分子对接结果表明,清润四边汤的活性成分与核心靶点基因具有较强的结合能力.结论:清润四边汤外用可以通过多种活性成分、多条通路有效抑制免疫炎症反应,促进免疫系统正常运行,从而达到治疗外阴硬化性苔藓的目的.
Objective:To elucidate the therapeutic mechanisms of Qingrun Sibian decoction(清 润 四 边 汤),an external application formula,for vulvar lichen sclerosus through network pharmacology and molecular docking techniques.Methods:The Traditional Chinese Medicine Systems Pharmacology Platform(TCMSP)and the HERB database were utilized to screen the active components and targets of the main drugs in the Qingrun Sibian decoction.The Human Gene Information Database(GeneCards)and the Online Mendelian Inheritance in Man(OMIM)platform were referenced to identify disease targets.Following the intersection with disease target genes,a protein-protein interaction(PPI)network was established.The DAVID database was employed for Gene Ontology(GO)function and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis of the potential core target genes.Molecular docking was applied to validate the molecular binding capacity between the bioactive components of Qingrun Sibian decoction and the core targets.Results:A total of 166 active components and 597 targets of Qingrun Sibian decoction were screened out.The key components included quercetin,luteolin,apigenin,kaempferol,and norartocarpetin.The core genes were tumor suppressor factor(TP53),ESR1 encoding estrogen receptor(ERα),anti-apoptotic protein(BcL-2),epidermal growth factor receptor(EGFR),and human epidermal growth factor receptor 2(ERBB2).The treatment of vulvar lichen sclerosus was achieved by regulating endocrine resistance,cancer signaling pathways,estrogen signaling pathways,and EGFR tyrosine kinase inhibitor resistance pathways.The molecular docking results showed that the active components of Qingrun Sibian decoction had strong affinity with the core target genes.Conclusion:The external application of Qingrun Sibian decoction can effectively inhibit the immune-mediated inflammatory responses and promote normal immune system functioning via multiple active components and pathways,thereby achieving the therapeutic goal for vulvar lichen sclerosus.
郑奕宁;顾燕频
浙江中医药大学附属省立同德医院(中西医结合临床医学院),浙江 杭州,310012浙江中医药大学附属省立同德医院(中西医结合临床医学院),浙江 杭州,310012
医药卫生
清润四边汤外阴硬化性苔藓网络药理学分子对接
Qingrun Sibian decoctionVulvar lichen sclerosusNetwork pharmacologyMolecular docking
《中医临床研究》 2026 (19)
48-58,11
浙江省"小而强"临床创新团队项目(CXTD202501010)浙江省中医药重点学科建设项目(2024-XK-07)浙江省中医药科技计划项目(2022ZA035)浙江省中青年临床名中医项目(浙中医药[2021]22号).
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