基于网络药理学和分子对接技术探究丹龙口服液治疗支气管哮喘作用机制
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R285

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浙江省中医药科技计划项目(2023ZF021);中国中药协会呼吸病药物研究专业委员会“丹龙”青年医师创新发展项目(HXQNJJ-2023-004)


Exploration of Mechanism of Action of Danlong Oral Liquid in Treating Bronchial Asthma Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:通过网络药理学方法分析丹龙口服液治疗支气管哮喘的潜在作用机制,并运用分子对接技 术进行结果验证。方法:应用TCMSP、化学专业数据库、PubChem、SwissADME、SwissTargetPrediction数据库 检索丹龙口服液中的有效成分及有效成分作用靶点,导入Cytoscape软件绘制“中药-有效成分-作用靶点” 网络图;从GeneCards、OMIM数据库中获取哮喘的疾病作用靶点,进一步提取药物与疾病的交集靶点,借助 String数据库构建蛋白互作(PPI) 网络,并从交集靶点中筛选出核心靶点。运用DAVID数据库对交集靶点进 行基因本体(GO) 生物功能分析及京都基因与基因组百科全书(KEGG) 通路富集分析。最后,在AutoDock 软件中进行药物主要有效成分与核心靶点的分子对接。结果:检索到238个有效成分、380个药物靶点以及 1 183 个哮喘相关靶点;筛选得到槲皮素、β-谷甾醇、山奈酚、木犀草素等主要有效成分及IL-6、TNF、 IL-1β、PTGS2、TP53等核心靶点。GO生物功能分析表明,丹龙口服液治疗哮喘与炎症反应、对脂多糖的反 应、对外来刺激的反应、正向调控基因表达、酶结合、蛋白质结合、细胞因子活性等生物过程有关。KEGG通 路富集分析涵盖Th17/IL-17、TNF、PI3K-Akt、Toll样受体等信号通路。分子对接结果显示主要有效成分与核 心靶点间存在较好的亲和力。结论:丹龙口服液可能通过槲皮素、β-谷甾醇、山奈酚等有效成分,对Th17细 胞分化、IL-17、TNF、PI3K-Akt、Toll样受体等多个信号通路进行调控,作用于IL-6、TNF、IL-1β、PTGS2等 核心靶点,抑制多种炎性细胞和细胞因子的产生,从而减少气道过敏反应以及气道重塑情况,最终实现治疗哮喘 的作用。

    Abstract:

    Abstract: Objective: To analyze the potential mechanism of action of Danlong Oral Liquid in the treatment of bronchial asthma via network pharmacology methods and verify the results via molecular docking technique. Methods: Effective components and their targets in Danlong Oral Liquid were retrieved from the TCSMP,Chemical Professional Database, PubChem, SwissADME, and SwissTargetPrediction databases. The Cytoscape software was used to construct a "Chinese herbal medicine-effective component-target" network diagram to screen out the main effective components. Disease targets for asthma were obtained from the GeneCards and OMIM databases. Intersection targets between the medicine and the disease were further extracted, and a protein-protein interaction (PPI) network was constructed via the String database to screen out core targets from the intersection targets. The DAVID database was used to perform Gene Ontology (GO) biological function analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis on the intersection targets. Finally,molecular docking of the main effective components of the medicine with the core targets was performed in AutoDock software. Results:A total of 238 effective components, 380 medicinal targets, and 1 183 asthma-related targets were retrieved. The main effective components such as quercetin, β-sitosterol, kaempferol, and luteolin, as well as core targets such as IL-6, TNF, IL-1β, PTGS2, and TP53, were identified. GO biological function analysis showed that the treatment of asthma with Danlong Oral Liquid is related to biological processes such as inflammatory response, response to lipopolysaccharide, response to external stimulus,positive regulation of gene expression,enzyme binding,protein binding,and cytokine activity. The KEGG pathway enrichment analysis covered signaling pathways such as Th17/IL-17,TNF,PI3K-Akt,and Toll-like receptors. Molecular docking results showed good affinity between the main effective components and the core targets. Conclusion:Danlong Oral Liquid may regulate multiple signaling pathways such as Th17 cell differentiation,IL-17, TNF, PI3K-Akt, and Toll-like receptors through effective components such as quercetin, β -sitosterol, and kaempferol,acting on core targets such as IL-6,TNF,IL-1β,and PTGS2,and inhibiting the production of various inflammatory cells and cytokines, thereby reducing airway allergic reactions and airway remodeling, ultimately achieving the purpose of treating asthma.

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张铭,陈晗雯,叶伟琴,王维益.基于网络药理学和分子对接技术探究丹龙口服液治疗支气管哮喘作用机制[J].新中医,2025,57(9):204-211

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  • 在线发布日期: 2025-05-12
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