基于网络药理学和分子对接探讨舒眠胶囊治疗失眠的作用机制
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国家自然科学基金面上项目(81874422);国家自然科学基金面上项目(81573843)


Mechanism of Shumian Capsules in Treatment of Insomnia Based on Network Pharmacology and Molecular Docking
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    摘要:

    目的:通过网络药理学和分子对接技术探究舒眠胶囊治疗失眠的作用机制。方法:以网络药理学为基础,对舒眠胶囊、失眠相关作用靶点进行筛选,应用中药系统药理学数据库与分析平台(TCMSP)和Swiss Target Prediction数据库预测舒眠胶囊靶点,应用GeneCards等5个数据库收集失眠相关靶点数据;运用STRING数据库、DAVID数据库、Cytoscape 3.5.1软件对药物和疾病的交集基因进行蛋白质-蛋白质相互作用(PPI)、京都基因和基因组百科全书(KEGG)富集分析,并构建“有效成分-靶点-疾病”图,分析舒眠胶囊治疗失眠的作用机制;最终,利用Discovery Studio软件进行分子对接模拟验证。结果:舒眠胶囊通过35个活性成分作用于120个失眠相关靶点。主要通过槲皮素、山柰酚、木犀草素、β-谷甾醇、灯心草菲类衍生物8个主要活性成分,作用于PIK3R1、TNF、CXCL8、AKT1、IL6等14个核心靶点,通过调控Toll样受体信号通路、肿瘤坏死因子信号通路、PI3K/AKT信号通路起治疗失眠作用。分子对接结果显示关键活性成分与核心靶点对接良好。结论:舒眠胶囊通过多靶点、多通路发挥抗炎作用,从而改善失眠。

    Abstract:

    To explore the mechanism of Shumian Capsules in the treatment of insomnia based on network pharmacology and molecular docking.Methods:The targets of Shumian Capsules were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) and Swiss Target Prediction.The targets of insomnia were screened out from five databases including GeneCards.STRING was used to construct the protein-protein interaction(PPI) network.DAVID was used for the gene ontology(GO) annotation and Kyoto Encyclopedia of Genes and Genome(KEGG) pathway enrichment.The network of component-target-disease was constructed by Cytoscape 3.5.1.Finally,molecular docking was simulated in Discovery Studio to verify the predicted results.Results:Shumian Capsules acted on 120 targets related to insomnia through 35 active components.The 8 main active components such as quercetin,kaempferol,luteolin,and β-sitosterol acted on 14 key targets including PIK3R1,TNF,CXCL8,AKT1,and IL6 to regulate Toll-like receptor,TNF,and PI3K/AKT signaling pathways.The results of molecular docking showed that all the active components were well docked with the key targets.Conclusion:Shumian Capsules may exert anti-inflammatory effect to relieve insomnia through multiple targets and pathways.

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段文喆,李俊男,李景淳,赵驰,黄美雯,陈攀龙,郭蓉娟.基于网络药理学和分子对接探讨舒眠胶囊治疗失眠的作用机制[J].世界中医药,2022,(09).

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  • 收稿日期:2021-06-12
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  • 在线发布日期: 2022-05-30
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