基于网络药理学和分子对接技术分析黄连解毒汤异病同治阿尔茨海默病和癫痫的作用机制
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R285

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广东省中医药局科研项目(20242006)


Analysis on Mechanism of Treating Different Diseases with the Same Therapy via Huanglian Jiedu Decoction for Alzheimer's Disease and Epilepsy Based on Network Pharmacology and Molecular Docking Technology
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    目的:采用网络药理学与分子对接技术分析黄连解毒汤治疗阿尔茨海默病(AD) 与癫痫(EP) 的作用机制。方法:利用TCMSP、BATMAN、ETCM、HERB、SYMMAP及TCMID等数据库预测黄连解毒汤活性成分及对应靶点;从GeneCards、CTD、OpenTargets获取AD与EP相关靶点;通过STRING与Cytoscape筛选交集靶点并进行可视化分析。利用R语言进行基因本体(GO) 功能与京都基因与基因组百科全书(KEGG) 通路富集分析,构建“活性成分-交集靶点-通路”网络;运用AutoDock Tools进行分子对接验证。结果:共筛选出黄连解毒汤中活性成分132个,对应靶点1 439个,AD、EP疾病相关靶点229个,药物疾病交集靶点152个。筛选出主要活性成分为槲皮素、黄连素、汉黄芩素、黄芩素和黄芩苷等。核心靶点为肿瘤蛋白P53(TP53)、JUN、蛋白激酶B1 (AKT1)、白细胞介素-6 (IL-6) 和肿瘤坏死因子(TNF) 等。GO功能富集分析筛选出2 231个生物过程,85个细胞组成,147个分子功能;KEGG筛选出192条通路,主要涉及TNF、脂质与动脉粥样硬化及糖尿病并发症中的晚期糖基化终末产物-受体(AGE-RAGE) 等信号通路;分子对接结果显示主要活性成分与核心靶点分子对接结合能均低于-5.0 kcal/mol,具有较好的结合亲和力。结论:黄连解毒汤可通过槲皮素、黄连素、汉黄芩素、黄芩素和黄芩苷等成分,作用于TP53、JUN、AKT1、IL-6和TNF等靶点,调控AGE-RAGE、TNF、脂质与动脉粥样硬化等通路,发挥异病同治AD与EP的作用。

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    Abstract: Objective: To analyze the mechanism of Huanglian Jiedu Decoction in treating Alzheimer's disease (AD) and Epilepsy (EP) using network pharmacology and molecular docking technology. Methods: Active ingredients and corresponding targets of Huanglian Jiedu Decoction were predicted from TCMSP,BATMAN,ETCM, HERB, SYMMAP, and TCMID; disease targets for AD and EP were retrieved from GeneCards, CTD, and OpenTargets; overlapping targets were screened via STRING and Cytoscape and received visual analysis. GO and KEGG enrichment analyses were performed using R Language to construct "active ingredient-overlapping target- pathway" network;molecular docking was verified using AutoDock Tools. Results:A total of 132 active ingredients, 1 439 drug targets, 229 disease targets related to AD and EP, and 152 overlapping targets were identified. Network pharmacology screening revealed five primary active ingredients: quercetin, berberine, wogonin, baicalein, and baicalin. Core targets were TP53, JUN, AKT1, IL-6, and TNF, etc. GO function enrichment analysis revealed 2 231 BP,85 CC and 147 MF terms;KEGG identified 192 pathways,including TNF,lipids and advanced glycation end products and their receptors (AGE-RAGE) in atherosclerosis and diabetic complications;the results of molecular docking showed that the binding energy of the main active ingredients and the core target molecules was lower than -5.0 kcal/mol,indicating strong binding affinity. Conclusion:Through quercetin,berberine,wogonin,baicalein, and baicalin,Huanglian Jiedu Decoction can act on targets such as TP53,JUN,AKT1,IL-6,and TNF,regulate the pathways of AGE-RAGE,TNF,and lipid and atherosclerosis in diabetic complications,so as to play the role of treating AD and EP with the same therapy.

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黄千芊,黎咏麟,陈海生,高敏.基于网络药理学和分子对接技术分析黄连解毒汤异病同治阿尔茨海默病和癫痫的作用机制[J].新中医,2026,58(9):157-167

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  • 在线发布日期: 2026-05-13
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