通讯作者: 袁拯忠, wzyzz2008@126.com

DOI：10.12201/bmr.202408.00069

Mechanism of Relieves insomnia Effect of Jiaotai Pills Based on Network Pharmacology

• 摘要：摘要目的 通过网络药理学和分子对接技术对交泰丸治疗失眠的作用机理进行研究。方法 交泰丸活性成分由中药系统药理学数据库与分析平台（Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, TCMSP）、中医药整合药理学研究平台（Integrative Pharmacology-based Research Platform of Traditional Chinese Medicine, TCMIP）整合获得；SwissTargetPrediction数据库预测作用靶点；整合DisGeNET、DrugBank疾病基因数据库中失眠的靶点基因；使用venny 2.1在线软件作图工具平台，获取活性成分与失眠靶点的交集靶点； Cytoscape3.9.1作图软件构建交泰丸活性成分的交集靶点网络,分析得到交泰丸核心成分；蛋白互作（protein-protein interaction, PPI）网络、核心靶点由STRING数据库获得；DAVID数据进行基因本体（Gene Ontology, GO）功能注释和京都基因与基因组百科全书（Kyoto Encyclopedia of Genes and Genomes, KEGG）通路富集分析；利用AutoDockTools1.5.7，Pymol软件对关键靶点与成分进行分子对接、可视化处理。结果 筛选得到交泰丸中治疗失眠的5个核心成分依次为小檗碱、柠檬苦素、黄柏酮、N-反式阿魏酰酪胺、黄藤素、槲皮素，筛选出5-羟色胺转运体（Solute Carrier Family 6 Member 4,SLC6A4）、多巴胺受体（Dopamine Receptor D2,DRD2）、烟碱乙酰胆碱受体（Cholinergic Receptor Nicotinic Alpha 4 Subunit,CHRNA4）、肿瘤坏死因子（Tumor Necrosis Factor, TNF）、前列腺素内过氧化物合酶（Prostaglandin-Endoperoxide Synthase 2,PTGS2）等核心靶点。交泰丸治疗失眠的信号通路主要富集于调节5-羟色胺能突触、多巴胺突触等。分子对接显示核心成分小檗碱、柠檬苦素、黄柏酮等与核心靶点SLC6A4、DRD2、CHRNA4、TNF、PTGS等对接程度良好。结论 交泰丸中小檗碱、柠檬苦酸、黄柏酮等成分通过影响SLC6A4、DRD2、TNF、CHRNA4、PTGS2等蛋白的表达，多作用机制治疗失眠。

  关键词： 交泰丸; 失眠; 网络药理学; 分子对接; 作用机制

   

  Abstract: Object: To explore the potential mechanism of the relieves insomnia effect of Jiaotai Pills by virtue of network pharmacology and molecular docking. Methods: The active ingredients of Jiaotai Pills are obtained by Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), Integrative Pharmacology-based Research Platform of Traditional Chinese Medicine (TCMIP). Related targets of jaotaiwan were predicted by SwissTargetPrediction. The potential targets associated with insomnia were retrieved from DisGeNET、DrugBank. Venny was employed to identify the common targets shared by active components, insomnia, and core nodes, and the key components and key targets were screened by further topological analysis. The key components and key targets were analyzed by the Network Analysia plug-in of Cytoscape and the core components were screened out. The protein-protein interaction (PPI) network and the core targets were built by STRING. Gene ontology (GO) functional annotation and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment were performed in DAVID.AutoDockTools1.5.7 was used for the molecular docking between the key targets and the corresponding key components. Apply Pymol to visualize the results. Results: A total of 5 active components of Jiaotai Pill were screened, including Berberine, Limonin, Obacunone. Moupinamide, Palmatine, Quercetin，， and core targets such as SLC6A4, DRD2, CHRNA4, TNF, and PTGS2 were screened. The signaling pathways of Jiaotai pills for insomnia mainly concentrated in regulating 5-hydroxytryptaminergic synapses and dopamine synapses. Molecular docking showed that core components Berberine, Limonin, and Obacunone and core targets SLC6A4, DRD2, CHRNA4, TNF, and PTGS and so on were well docked. Conclusion: Berlambine、Llimonin、Obacunone in Jiaotai Pills through multiple mechanisms to treat insomnia by affecting the expression of SLC6A4, DRD2, TNF, CHRNA4, and PTGS2.

  Key words: Jiaotai Pills; insomnia; network pharmacology; molecular docking; mechanism of action

  提交时间：2024-08-29

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• 序号	提交日期	编号	操作
  1	2024-07-26	bmr.202408.00069V1	下载

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