基于网络药理学和分子对接研究羌活治疗三叉神经痛的作用机制  

Study on the mechanism of the treatment of trigeminal neuralgia by Notopterygium based on network pharmacology and molecular docking

作　　者：谷树珍 潘浩圃 张晓红 GU Shuzhen;PAN Haopu;ZHANG Xiaohong(Department of Neurological Function,Luoyang Central Hospital Affiliated to Zhengzhou University,Luoyang 471000,China)

机构地区：[1]郑州大学附属洛阳中心医院神经功能科,洛阳471000

出　　处：《天津医科大学学报》2025年第2期120-125,共6页Journal of Tianjin Medical University

摘　　要：目的:通过网络药理学研究羌活治疗三叉神经痛的作用机制。方法:TCMSP筛选羌活的药物成分,使用Swiss Target Prediction预测药物成分的作用靶点;运用GeneCards获取三叉神经痛的疾病靶点,利用venny 2.1获取交集靶点。使用STRING进行蛋白-蛋白相互作用(PPI)分析并使用Cytoscape构建网络图,利用Metascape进行基因本体(GO)和京都基因与基因组百科全书(KEGG)分析。使用Cytoscape软件构建“药物-靶点-通路”网络图。结果:研究发现羌活的13个有效成分通过多条通路直接作用于13个疾病靶点治疗三叉神经痛,其中异珊瑚菜素(Cnidilin)、珊瑚菜素(Phellopterin)、香叶木素(Diosmetin)、β-谷甾醇(beta-sitosterol)等是核心成分,PTGS2、JUN、CASP3、PRKCA、CASP8、GABRA1是至关重要的靶点。基因功能注释分析结果显示,交集基因最可能相关的生物过程主要涉及细胞对有机环化合物的反应、对雌二醇的反应、管形态发生、程序性细胞死亡的正调控、对金属离子的反应等,细胞组分主要涉及细胞器外膜、外膜、线粒体外膜、线粒体膜、质膜蛋白复合物、胞体、细胞质核周区、膜筏、膜微区等,分子功能主要涉及频道活动、被动跨膜转运蛋白活性、钙调蛋白结合、蛋白同型二聚化活性、泛素蛋白连接酶结合、泛素样蛋白连接酶结合、单原子阳离子通道活度、金属离子跨膜转运体活性、单原子离子通道活性等。通路富集分析结果提示羌活主要通过白细胞介素(IL)-17、晚期糖基化终末产物(AGE)-晚期糖基化终末产物受体(RAGE)、肿瘤坏死因子(TNF)、雌激素、P53、c型凝集素受体、松弛素、催产素和丝裂原活化蛋白激酶(MAPK)等信号通路调节三叉神经痛。结论:羌活的多种成分能够通过调节多个核心靶点,介导多个分子通路和生物学过程治疗三叉神经痛。Objective:To study the mechanism of the treatment of trigeminal neuralgia by Notopterygium using network pharmacology.Methods:TCMSP was queried to screen drug components of Notopterygium,and Swiss Target Prediction was used to predict the target of drug components.GeneCards was used to obtain disease targets of trigeminal neuralgia,and venny 2.1 was used to obtain intersection targets.PPI analysis was performed using STRING and network diagram was constructed using Cytoscape.GO and KEGG analysis were performed using Metascape.A drug-target-pathway network map was built using Cytoscape software.Results:The study found that the 13 active components of Notopterygium acted directly on 13 disease targets to treat trigeminal neuralgia through multiple pathways.Among them,isocorallin(Cnidilin),corallin(Phellopterin),geranyl(Diosmetin),β-sitosterol(beta-sitosterol)were the core components.PTGS2,JUN,CASP3,PRKCA,CASP8,GABRA1 were critical targets.The results of gene function annotation analysis showed that the biological processes most likely related to intersection genes mainly involved cell response to organic cyclic compounds,response to estradiol,tube morphogenesis,positive regulation of programmed cell death,and response to metal ions,etc.The cell components mainly included organelle outer membrane,outer membrane,mitochondrial outer membrane,mitochondrial membrane,plasma membrane protein complex,cell body,periplasmic region,membrane raft,membrane microregion,etc.The molecular functions mainly involved channel activity,passive transmembrane transporter activity,calmodulin binding,protein homodimerization activity,ubiquitin protein ligase binding,ubiquitin-like protein ligase binding,monatomic cation channel activity,metal ion transmembrane transporter activity,monatomic ion channel activity,etc.The results of pathway enrichment analysis suggested that Notopterygium regulated trigeminal neuralgia mainly through IL-17,AGE-RAGE,TNF,estrogen,P53,C-type lectin receptor,relaxin,oxytocin and MAPK signaling pathways.Conclusio

关 键 词：羌活 三叉神经痛 网络药理学 分子对接 

分 类 号：R282.71[医药卫生—中药学] R745.11[医药卫生—中医学]