基于网络药理学及分子对接技术探讨止颤控涎丸治疗帕金森病的作用机制  

To explore the mechanism of Zhichan Kongxian Pill in treament of Parkinson's disease based on network pharmacology and molecular docking technology

作　　者：李凡[1] 陈曦 毛阿娟 杨洁[1] 李莎莎 李艳茸 赵璠 康秉涛 李芳[1] LI Fan;CHEN Xi;MAO Ajuan(Institute of Chinese Materia Medica,Shanxi Provincial Traditional Chinese Medicine Research Institute,Xi'an 710003,China;不详)

机构地区：[1]陕西省中医药研究院中药研究所,西安710003 [2]陕西中医药大学药学院,西安710119 [3]榆林市第五医院药剂科,陕西榆林719000

出　　处：《中国处方药》2025年第7期10-15,共6页Journal of China Prescription Drug

基　　金：陕西省中医药管理局中医药科研课题(2021-GJ-ZY002);榆林市2021年科技计划项目(YF-2021-76)。

摘　　要：目的基于网络药理学和分子对接技术探讨止颤控涎丸治疗帕金森病(PD)的作用机制。方法使用关键词“帕金森病”在GeneCards和DisGeNET公共数据库中进行搜索。从GEO数据库下载GSE168469(GPL18573)基因表达数据集,并使用GEO2R在线分析工具进行处理。将PD相关靶点和止颤控涎丸作用靶点取交集,将止颤控涎丸药效成分所作用的靶基因导入Cytoscape 3.8.0软件中绘制“药物有效成分-核心靶点”网络。构建蛋白质-蛋白质相互作用(PPI)网络,进行基因本体论(GO)功能富集分析及京都基因与基因组百科全书(KEGG)通路富集分析,并进行分子对接。结果经过SwissTargetPrediction预测去除重复靶点后共得到1142个止颤控涎丸活性成分。通过GeneCards和DisGeNET数据库分析,去重后共得到PD相关靶点共10076个。共获得31个药物-疾病相互作用靶点。PPI网络分析显示PPI网络中存在9个靶点,包括多巴胺受体(DRD1、DRD2)、多巴胺转运体(SLC18A2、SLC6A3)、烟碱乙酰胆碱受体(CHRNA4)、α-突触核蛋白(SNCA)、酪氨酸羟化酶(TH)、5-羟色胺受体(HTR1B)、转甲状腺素蛋白(TTR)。GO功能富集分析结果显示,止颤控涎丸治疗PD主要涉及转录的正调控、RNA聚合酶Ⅱ启动子转录的正调控、肽基-丝氨酸磷酸化、蛋白磷酸化等生物过程,KEGG通路富集分析获得包括神经活性配体受体相互作用、钙信号通路和PD通路在内的多条通路。分子对接结果表明,止颤控涎丸的核心成分与关键靶点SNCA、DRD2和TH对接良好。结论止颤控涎丸可以通过多靶点、多途径发挥其治疗PD的作用。Objective To explore the mechanism of action of Zhichan Kongxian Pill in the treatment of Parkinson's disease(PD)based on network pharmacology and molecular docking technology.Methods The keyword“Parkinson's disease”was used to search in the public databases of GeneCards and DisGeNET.The gene expression dataset GSE168469(GPL18573)was downloaded from the GEO database,and processed using the GEO2R online analysis tool.The intersection of PD-related targets and the targets of Zhichan Kongxian Pill was taken.The target genes acted on by the effective components of Zhichan Kongxian Pill were imported into the Cytoscape 3.8.0 software to draw the“drug effective component-core target”network.A protein-protein interaction network(PPI)was constructed,and Gene Ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were carried out,and molecular docking was performed.Results After prediction by SwissTargetPrediction and removal of duplicate targets,a total of 1142 active components of Zhichan Kongxian Pill were obtained.Through the analysis of the GeneCards and DisGeNET databases,a total of 10076 PD-related targets were obtained after deduplication.A total of 31 drug-disease interaction targets were obtained.PPI network analysis showed that there were 9 targets in the PPI network,including dopamine receptors(DRD1,DRD2),dopamine transporters(SLC18A2,SLC6A3),nicotinic acetylcholine receptor(CHRNA4),α-synuclein(SNCA),tyrosine hydroxylase(TH),5-hydroxytryptamine receptor(HTR1B),and transthyretin(TTR).The results of GO enrichment analysis showed that the treatment of PD by Zhichan Kongxian Pill was mainly involved in biological processes such as positive regulation of transcription,positive regulation of transcription from RNA polymeraseⅡpromoter,peptidyl-serine phosphorylation,and protein phosphorylation.KEGG pathway enrichment analysis obtained multiple pathways,including neuroactive ligand-receptor interaction,the calcium signaling pathway,and the Par

关 键 词：止颤控涎丸 帕金森病 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]