基于网络药理学与分子对接技术研究刺五加总苷改善睡眠的药理机制  

Pharmacological Mechanism of Acanthopanax senticosus on Improving Sleep Based on Network Pharmacology and Molecular Docking Techniques

作　　者：陈佩璐 李明 张嘉媛 许光辉 罗友华 CHEN Pei-lu;LI Ming;ZHANG Jia-yuan;XU Guang-hui;LUO You-hua(College of Pharmacy,Fujian University of Traditional Chinese Medicine,Fuzhou 350122,China;Xiamen Health and Medical Big Data Center(Xiamen Medicine Research Institute),Xiamen 361008,China)

机构地区：[1]福建中医药大学药学院,福建福州350122 [2]厦门市健康医疗大数据中心(厦门市医药研究所)厦门市天然药物研究与开发重点实验室,福建厦门361008

出　　处：《海峡药学》2023年第4期7-11,共5页Strait Pharmaceutical Journal

基　　金：福建省卫生健康中青年骨干人才培养项目(2021GGB036);厦门市自然科学基金青年项目(3502Z20227156)。

摘　　要：目的 通过网络药理学与分子对接技术探讨刺五加苷改善睡眠的药理机制。方法 通过文献归纳刺五加总苷的化学成分,借助GeneCards数据库预测刺五加苷以及失眠的相关靶点;使用Cytoscape软件构建成分-靶点图;利用Metascape对相关靶点进行GO和KEGG富集分析。使用AutoDock和PyMOL软件对成分与核心靶点进行分子对接验证。结果 刺五加总苷中共筛选49种已知结构的化合物成分以及其对应的168个靶点,67个靶点与改善睡眠相关。核心靶点主要有TNF、GAPDH、VEGFA等,涉及的主要信号通路有神经活性配体-受体相互作用、血清素突触、钙离子信号通路等;分子对接结果表明核心成分与关键靶点均可自发结合,并且有较高的结合活性。结论 刺五加苷类成分与TNF、GAPDH、VEGFA等靶点相互作用,通过血清素突触、钙离子信号通路、PI3K-Akt等多个信号通路参与炎症、神经内分泌调节等发挥改善睡眠的作用。OBJECTIVE The study aims to predict active ingredients,targets and mechanisms of Action of Acanthopanax senticosus glycosides in improving sleep based on network pharmacology,and use molecular docking techniques to validation.METHODS By reviewing the literatures to summarize the chemical composition of the Acanthopanax senticosus glycosides,predicting targets related to acanthoside and insomnia with Swiss Target Pridiction database and GeneCards database.Use software Cytoscape 3.5.1 to construct the component-target map.By String datebase to drawing the protein interaction network map,and then use Metascape platform to performe GO enrichment Analysis and KEGG pathway enrichment analysis in the improving sleep of Acanthopanax senticosus glycosides.In the end,in order to validate the predict result of network pharmacology,use Autodock software and PyMOL software to molecular docking of major components and core targets.RESULTS A total of 49 compound components with known structures and their corresponding 168 targets were screened in the Acanthopanax senticosus glycosides and 67 of them could act on insomnia.The core targets are mainly TNF,GAPDH,VEGFA and so on.KEGG enrichment analysis showed that the main signaling pathways involved neuroactive ligand-receptor interactions,serotonin synapses,calcium signaling pathways,etc.Molecular docking indicates that the core ingredients and key targets were predict by network pharmacology could spontaneous bonding and have a high binding activity.CONCLUSION Network pharmacology reveals that Eleutheroccus senticosus improve sleep through multi-component,multi-target,and multi-pathway pathways.

关 键 词：刺五加 改善睡眠 网络药理学 分子对接 

分 类 号：R965[医药卫生—药理学]