基于网络药理学及分子对接研究蒙药文冠木治疗类风湿关节炎的作用机制  

Study on the Mechanism of Mongolian Medicine Xanthoceras sorbifolia in the Treatment of Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking

作　　者：张智敏 侯健 吴昊[1] 董秋梅[1] ZHANG Zhimin;HOU Jian;WU Hao;DONG Qiumei(Inner Mongolia Medical University,Hohhot 010000,China)

机构地区：[1]内蒙古医科大学,内蒙古呼和浩特010000

出　　处：《特产研究》2023年第2期95-103,115,共10页Special Wild Economic Animal and Plant Research

摘　　要：基于网络药理学及分子对接研究蒙药文冠木治疗类风湿关节炎(Rheumatoid arthritis,RA)的作用机制,为其基础研究及临床应用提供依据。通过本草组鉴数据库及文献收集文冠木成分,通过Pubchem、Swiss ADME、PharmMapper、GeneCards、DisGeNet、DrugBank和UniProt等数据库获取文冠木治疗RA的靶点;通过STRING数据库获得蛋白互作关系;通过Metascape数据库进行基因富集分析,获得文冠木治疗RA的潜在作用通路,通过Cytoscape软件绘制成分-靶点-通路图,应用网络拓扑分析判断文冠木治疗RA的主要活性成分及核心靶点;采用SYBYL2.1.1软件对主要活性成分及核心靶点进行分子对接验证。共筛出文冠木15个活性成分;文冠木治疗RA靶点40个;文冠木治疗RA主要涉及通路有促丝裂原活化蛋白激酶(MAPK)信号通路、肿瘤坏死因子(TNF)信号通路、白介素-17 (IL-17)信号通路、Ras信号通路、破骨细胞分化信号通路和血管内皮生长因子(VEGF)信号通路等;网络拓扑分析预测文冠木治疗RA的重要活性成分有文冠酸、原花青素A-2、二氢杨梅素、β-谷甾醇和二氢槲皮素等,预测文冠木治疗RA核心靶点有促丝裂原活化蛋白激酶(MAPKs)家族包括MAPK1、MAPK8和MAPK14,表皮生长因子受体(EGFR),雌激素受体1(ESR1)等;分子对接验证显示75个组合中评分大于5的有71组。蒙药文冠木通过多成分-多靶点-多通路来治疗RA,可为进一步研究文冠木治疗RA的作用机制提供新的思路和方法。To study the mechanism of Mongolian medicine Xanthoceras sorbifolia in the treatment of rheumatoid arthritis(RA)based on network pharmacology and molecular docking,and to provide basis for its basic research and clinical application.The components of Xanthoceras sorbifolia were collected from the HERB database and literature,and the targets of Xanthoceras sorbifolia in the treatment of RA were obtained from databases such as Pubchem,Swiss ADME,PharmMapper,GeneCards,DisGeNet,DrugBank,UniProt,etc;Protein interaction relationships were obtained through STRING database;Perform gene enrichment analysis through the Metascape database to obtain the potential pathways of Xanthoceras sorbifolia in the treatment of RA,and draw the component-target-pathway diagram by Cytoscape software,and use network topology to analyse the main active components and core targets of Xanthoceras sorbifolia in the treatment of RA.SYBYL2.1.1 software was used to verify the molecular docking of the main active components and core targets.Fifteen active components of Xanthoceras sorbifolia were screened out;40 targets of Xanthoceras sorbifolia in the treatment of RA;Xanthoceras sorbifolia in the treatment of RA mainly involved MAPK signaling pathway,TNF signaling pathway,IL-17 signaling pathway,Ras signaling pathway,osteoclast differentiation signaling pathway,VEGF signaling pathway,etc;Network topology analysis predicted that the important active components of Xanthoceras sorbifolia in the treatment of RA are Xanthoceras acid,proanthocyanidin A-2,dihydromyricetin,p-sitosterol,dihydroquercetin,etc,predicted core targets of Xanthoceras sorbifolia in the treatment of RA are EGFR,ESR1 and MAPKs family including MAPK1,MAPK8,MAPK14,etc;Moleculardocking verification showed that 71 ofthe 75 combinations had scores greaterthan 5.The Mongolian medicine Xanthoceras sorbifolia treats RA through multi-component-multi-target-multi-pathway,which could provide a new idea and method for further research on the mechanism of Xanthoceras sorbifolia in the treatme

关 键 词：文冠木 类风湿关节炎 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]