基于网络药理学及分子对接技术分析越婢加半夏汤治疗慢性阻塞性肺疾病作用机制
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Analysis of Action Mechanism of Yuebi and Banxia Decoction in Treating Chronic Obstructive Pulmonary Disease Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:利用网络药理学及分子对接技术分析越婢加半夏汤治疗慢性阻塞性肺疾病(COPD) 的作用 机制,并予分子对接辅助验证。方法:利用中药系统药理学数据库及分析平台(TCMSP) 获取越婢加半夏汤的 有效活性成分并筛选对应靶点;通过DrugBank、药物靶标数据库(TTD)、人类基因组数据库(GeneCards)、 在线人类孟德尔遗传数据库(OMIM) 获取COPD 疾病靶点;使用Venny 图获取疾病药物交集基因;借助 Cytoscape软件及String数据库对交集基因构建成分靶点网络图,进行蛋白质互作(PPI) 网络分析及拓扑分析, 并筛选最相关的核心基因;通过R 语言对交集基因进行基因本体(GO) 功能和京都基因与基因组百科全 书(KEGG) 通路富集分析以获取相关生物信息;最后将活性成分及核心靶点用Amdock进行分子对接验证。 结果:获得越婢加半夏汤有效活性成分124个,对应靶点241个,疾病靶点979个,药物疾病交集基因103个。 筛选出槲皮素、木犀草素、山奈酚等关键成分,肿瘤坏死因子(TNF)、白细胞介素(IL) -6、IL-1β、趋化因 子2(CCL2) 等核心靶点。GO功能富集分析共筛选出2 835个条目,涉及氧化应激、对活性氧的反应等生物过 程;KEGG分布在流体剪切应力与动脉粥样硬化、晚期糖基化终末产物-受体(AGE-RAGE)、TNF等信号通路 上。分子对接结果显示关键成分与核心靶点分子对接结合能均<-5 kcal/mol。结论:越婢加半夏汤可能通过槲 皮素、山奈酚、木犀草素等成分作用于TNF、IL-6、IL-1β、CCL2等靶点,调控流体剪切应力与动脉粥样硬 化、AGE-RAGE、TNF等信号通路,降低炎症、氧化应激反应,治疗COPD。

    Abstract:

    Abstract: Objective: To analyze the action mechanism of Yuebi and Banxia Decoction in treating chronic obstructive pulmonary disease (COPD) based on network pharmacology and molecular docking technology, with molecular docking for auxiliary verification. Methods:The effective active components of Yuebi and Banxia Decoction and their corresponding targets were obtained and screened using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). COPD disease targets were obtained from DrugBank, Therapeutic Target Database (TTD), GeneCards, and Online Mendelian Inheritance in Man (OMIM). A Venn diagram was used to identify the intersection genes between the disease and the drug. Cytoscape software and the STRING database were used to construct a component-target network diagram for the intersection genes, followed by protein-protein interaction (PPI) network analysis and topological analysis to screen the most relevant core genes. R language was employed to perform Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis on the intersection genes to obtain relevant biological information. Finally, molecular docking verification was performed using Amdock for the active components and core targets. Results: A total of 124 effective active components of Yuebi and Banxia Decoction were obtained, corresponding to 241 targets,979 disease targets,and 103 intersection genes between the drug and the disease. Key components such as quercetin,luteolin,and kaempferol were identified,along with four core targets including TNF, IL-6, IL-1β, and CCL2. GO functional enrichment analysis screened 2 835 entries, involving biological processes such as oxidative stress and response to reactive oxygen species. KEGG pathways were distributed in fluid shear stress and atherosclerosis,advanced glycation end products(AGE)-receptor for AGE( RAGE),tumor necrosis factor( TNF), and other signaling pathways. Molecular docking results showed that the binding energies of key components with core targets were all less than -5 kcal/mol. Conclusion:Yuebi and Banxia Decoction may act on targets such as TNF,IL-6, IL-1β,and CCL2 through components like quercetin,kaempferol,and luteolin,regulating signaling pathways such as fluid shear stress and atherosclerosis,AGE-RAGE,and TNF,thereby reducing inflammation and oxidative stress to treat COPD.

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戴灵爱,周亭君,邝文健,郑拓,罗胜.基于网络药理学及分子对接技术分析越婢加半夏汤治疗慢性阻塞性肺疾病作用机制[J].新中医,2025,57(23):227-235

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  • 在线发布日期: 2025-12-12
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