摘要
目的:采用网络药理学和分子对接技术的研究方法,探究白芍-当归药对治疗帕金森病(Parkinson’s Disease,PD)的作用机制。方法:利用中药系统药理学数据库与分析平台(TCMSP)筛选白芍与当归的生物活性成分及潜在靶点;运用DisGeNET数据库收集PD的疾病靶点;利用在线韦恩图绘制平台Venny 2.1得到二者共同的靶点,将共同靶点导入STRING数据库构建蛋白质-蛋白质相互作用网络,并利用Cytoscape 3.7.2进行可视化;通过DAVID在线软件对靶点进行基因本体(GO)分析、京都基因与基因组百科全书(KEGG)通路富集分析,探究可能的生物过程(BP)与信号通路;应用Cytoscape 3.7.2软件构建"成分-靶点-通路"网络;最后通过AutoDock软件对药物的主要活性成分及核心作用靶点进行分子对接验证。结果:共获得白芍-当归药对14个化学成分、81个潜在作用靶点和2596个PD相关作用靶点,其中药对与PD共同作用靶点有50个;GO富集分析共涉及BP 227个、细胞组分(Cellular Component,CC)32个、生物功能(Molecular Function,MF)45个,KEGG通路富集分析筛选得到78条与白芍-当归药对治疗PD相关通路,主要作用于肿瘤坏死因子(Tumor Necrosis Factor,TNF)、Toll样受体、核因子-κβ(Nuclear Factor-κβ,NF-κβ)、磷脂酰肌醇3激酶(Phosphatidylinositol 3-kinase,PI3K)-蛋白激酶B(Threonine Kinase,Akt)、丝裂原活化蛋白激酶(Mitogen-Activated Protein Kinase,MAPK)、缺氧诱导因子-1(Hypoxia Inducible Factor 1,HIF-1)、FoxO等信号通路;分子对接结果显示,主要活性成分能够分别与代表性的靶点结合并展现出较好的亲和力。结论:白芍-当归药对通过"多成分-多靶点-多途径"的特点与优势作用于PD,为中医药治疗PD的临床应用提供了基础。
Objective:To explore the action mechanism of Baishao-Danggui medicine-pair in treating Parkinson’s disease based on network pharmacology and molecular docking technology.Methods:The bioactive components and potential targets of Baishao-Danggui medicine-pair were screened by TCMSP.The disease targets of PD were collected by DisGeNet databases.The common targets of the two were obtained by Venny 2.1,the online Venn diagram drawing platform,and were imported into the STRING database to construct PPI network and Cytoscape 3.7.2 for visualization.Then,the GO enrichment analysis and KEGG pathway enrichment analysis was performed by DAVID online software,in order to explore possible BP and signal pathways.The“component-target-pathway”network was constructed by Cytoscape 3.7.2 software.Finally,the molecular docking of the main active components and core targets of the medicines were verified by AutoDock software.Results:A total of 14 chemical components,81 potential targets,and 2596 PD related targets of BaishaoDanggui medicine-pair were obtained.Among them,there were 50 coaction targets of medicine-pair and PD.The Go enrichment analysis involved 227 BP,32 CC and 45 MF.The KEGG pathway enrichment analysis screened 78 pathways related to treating PD with BaishaoDanggui medicine-pair,mainly acting on TNF,Toll like receptor,NF-κβ,PI3 K-Akt,MAPK,HIF-1,FoxO and other signal pathways.The molecular docking results showed that the main active ingredients could respectively bind to representative targets and exhibit good affinity.Conclusion:Baishao-Danggui medicine-pair on PD through the characteristics and advantages of“multi-component,multi-target and multipathway”,which provides a basis for the clinical application of traditional Chinese medicine in treating PD.
出处
《中医临床研究》
2021年第32期7-12,共6页
Clinical Journal Of Chinese Medicine
基金
国家自然科学基金资助项目(81774299)
中华民族医药学会科研项目(2020ZY070-410033)。
关键词
白芍
当归
帕金森病
网络药理学
分子对接技术
Baishao
Danggui
Parkinson’s disease
Network pharmacology
Molecular docking technology
