基于网络药理学和分子对接研究蒙药额尔敦-乌日勒对帕金森病的作用机制

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中文摘要：目的:基于网络药理学方法挖掘蒙药额尔敦-乌日勒治疗帕金森病的主要活性成分和药物靶点,揭示其潜在的可能作用机制,并运用分子对接研究药物与靶点蛋白结合能力.方法:依据中药系统药理学分析平台(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,TCMSCP)挖掘额尔敦-乌日勒的活性成分及对应靶点,以药动参数[生物利用度(oral bioavailability,OB)≥30%、类药性(drug-likeness,DL)≥0.18]为条件进行筛选,运用GeneCards、OMIM和TTD数据库筛选出额尔敦-乌日勒活性成分治疗帕金森病的可能靶点,运用Cytoscape 3.9.1 绘制Venn图,借助STRING数据库绘制蛋白互作(protein-protein interac-tion,PPI)网络图;应用微生信在线软件及Metascape 数据库查找蒙药额尔敦-乌日勒潜在的活性成分及治疗帕金森病的潜在作用靶点,并将靶点进行基因本体(gene ontology,GO)及京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes,KEGG)富集分析,并将药物小分子和靶点蛋白进行分子对接.结果:蒙药额尔敦-乌日勒中筛选出 DL 及 OB 值好的活性成分118 种,预测治疗帕金森病的靶点207 个,GO功能富集分析及KEGG富集分析显示,蒙药额尔敦-乌日勒治疗帕金森病的机制主要涉及RNA聚合酶启动子转录的正调控、正调控DNA模板转录和调控基因表达等生物过程,其涉及的通路包括AKT1、TP53、TNF、VEGFA、CASP3 等.结论:蒙药额尔敦-乌日勒治疗帕金森病是多成分、多靶点、多通路的作用结果,为蒙药额尔敦-乌日勒治疗帕金森病的进一步研究提供了理论依据.

外文标题：Study on the mechanism of Mongolian medicine Erdun-Wurile on Parkinson's disease based on network pharmacology and molecular docking

外文摘要：Objective:To explore the main active components and drug targets of Mongolian medicine Erdun-Wurile in the treatment of Parkinson's disease and its potential action mechanism based on the network pharmacology,and study the binding ability of drugs and target proteins with molecular docking.Methods:The active components and corresponding targets of Eerdun-Wurile were mined based on the traditional Chinese medicine systems pharmacology database and analysis platform,TCMCSP).The mined data were screened under the term of pharmacokinetic parame-ters[oral bioavailability(OB)≥30%,drug-likeness property(DL)≥0.18].GeneCards,OMIMand TTD databases of human gene-disease related databases were used to screen out the possible targets in active components of Eerdun-Wurile in the treatment of Parkinson's disease.The Venn diagram was drawn by Cytoscape 3.9.1,and PPI network di-agram was drawn with STRING database.The Bioinformatics and Metascape database were used to search the potential active ingredients of Erden-Wurile and potential targets for the treatment of Parkinson's disease,and GO function a-nalysis and KEGG enrichment analysis was performed on screened targets with molecular docking of small drug molecules and target proteins.Results:118 kinds of active ingredients with good DL and oral absorption were screened from Eerdun-Wurile medicine,and 207 targets were predicted to treat Parkinson's disease.GO function analysis and KEGG en-richment analysis showed that the mechanism of Mongolian medicine Eerdun-Wurile in treating Parkinson's disease mainly involved with biological processes such as positive regulation of RNA polymerase II promoter transcription,posi-tive regulation of DNA template transcription,positive regulation of gene expression.Pathways involved were AKT1,TP53,TNF,VEGFA,CASP3,etc.Conclusion:The effect of Mongolian medicine Eerdun-Wurile in treating Parkin-son's disease is the action result of multi-components,multi-targets and multi-channels,which provides theoretical basis for further research on treating Parkinson's disease with Eerdun-Wurile.

外文关键词：

Eerdun-WurileNetwork pharmacologyParkinson's diseaseMechanism of actionMolecular docking

作者：

李晓锋、林玉凤、张雅蓓、陈向辉、赵蕊、朱伟、谢雅彬、谢伟、巴德仁贵、姜树原、刘晓蕾、邵国、白海花、贾小娥、杨志甫

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作者单位：

内蒙古科技大学包头医学院,内蒙古包头 014040

包头医学院第一附属医院神经内科

包头医学院神经科学研究所

内蒙古自治区低氧转化医学重点实验室

濮阳油田总医院急诊科

包头医学院基础医学与法医学院

包头医学院公共卫生学院

包头医学院药学院

深圳市龙岗区第三人民医院

内蒙古民族大学附属医院基因检测中心

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关键词：

蒙药额尔敦-乌日勒网络药理学帕金森病作用机制分子对接

基金：

国家自然科学基金内蒙古自然科学基金2020年中央引导地方发展基金202内蒙古人才开发基金内蒙古自治区个体化用药工程技术研究中心开放课题包头医学院创新团队内蒙古自治区卫生健康科技计划项目自治区高等学校科学研究项目包头医学院青年科技人才发展计划

项目编号：

819019182021MS080532020ZY0040MDK2021057bycxtd-04202201422NJZY23093BYJJ-DXK2022042

出版年：

2024

DOI：

10.16833/j.cnki.jbmc.2024.01.001

包头医学院学报

内蒙古科技大学包头医学院

包头医学院学报

影响因子：0.543

ISSN：1006-740X

年,卷(期)：2024.40(1)

参考文献量12