青风藤治疗类风湿关节炎的作用机制——基于网络药理学与分子对接技术  

Mechanism of Caulis Sinomenii in Treating Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking

作　　者：武子琦 龚不凡 王建超 彭华勇 WU Ziqi;GONG Bufan;WANG Jianchao;PENG Huayong(Chemical and Pharmacological Laboratory of Medicinal Resources in Wuling Mountainous Area,Jishou University,Jishou 416000,Hunan China;School of Pharmaceutical Sciences,Jishou University,Jishou 416000,Hunan China)

机构地区：[1]武陵山区药用资源化学与药理湖南省高校重点实验室,湖南吉首416000 [2]吉首大学药学院,湖南吉首416000

出　　处：《吉首大学学报(自然科学版)》2024年第6期44-53,共10页Journal of Jishou University(Natural Sciences Edition)

基　　金：湖南省自然科学基金资助项目(2024JJ7415)。

摘　　要：采用网络药理学与分子对接技术,探究了青风藤治疗类风湿关节炎(RA)的作用机制.从TCMSP数据库中筛选出青风藤主要活性成分,通过PubChem数据库和Swiss Target Prediction获得活性成分所对应的药物靶点,再通过GeneCards, DisGeNET,OMIM数据库得到RA疾病的靶点.利用Venny 2.1.0平台绘制韦恩图,运用Cytoscape 3.10.0绘制药物活性成分-靶点网络图,借助DAVID数据库进行GO富集分析和KEGG通路富集分析,最后通过Autodock软件进行分子对接模拟.结果表明,青风藤主要活性成分6种,对应的药物靶点268个,RA疾病的靶点5 706个,青风藤药物活性成分与RA疾病的交集靶点178个;NR3C1,AKT1,SRC,PPARG,JUN为青风藤抗RA的关键靶点蛋白;生物过程主要包括蛋白偶联受体信号通路和环状核苷酸第二信使、循环系统中的血管过程、腺苷酸环化酶调节G蛋白偶联受体信号通路、肽基丝氨酸磷酸化等;细胞成分主要包括突触前膜的组成部分、突触前膜固有成分、膜筏、膜微区等;分子功能主要涉及核受体活性、配体激活的转录因子活性、儿茶酚胺结合、蛋白酪氨酸激酶活性等;影响通路主要包括癌症通路、神经活性配体-受体相互作用通路、TRP通道的炎症介质调节通路等;主要活性成分(β-谷甾醇、拉兹马宁碱、木香内脂、青藤碱、左旋千金藤啶碱)与核心靶点(NR3C1,AKT1,SRC,PPARG,JUN)对接较稳定.青风藤通过调节炎性细胞因子、免疫细胞、细胞周期、成骨细胞和破骨细胞来治疗RA,这是一个多成分、多靶点、多通路的过程.To study the mechanism of Caulis Sinomenii in the treatment of rheumatoid arthritis,network pharmacology and molecular docking were used to screen 6 main active ingredients of Caulis Sinomenii from the TCMSP database.268 drug targets corresponding to the active ingredients were obtained through the PubChem library and Swiss Target Prediction.Subsequently,5706 targets for rheumatoid arthritis were obtained through GeneCards,DisGeNET,and OMIM databases.By utilizing the Venny 2.1.0 platform to draw Venn diagrams,178 intersection targets between the active ingredients of Caulis Sinomenii and rheumatoid arthritis diseases were identified.A network diagram illustrating the interaction between the active ingredients of Caulis Sinomenii and rheumatoid arthritis disease was constructed using Cytoscape 3.10.0.Additionally,a drug component target protein network diagram was created.GO enrichment analysis and KEGG pathway enrichment analysis were conducted using the DAVID database.Molecular docking simulation was performed between the target and the active ingredients of the drug using Autodock software.The results revealed that NR3C1,AKT1,SRC,PPARG,and JUN are the key target proteins for the anti-rheumatoid arthritis effect of Caulis Sinomenii.The GO enrichment analysis results indicated that biological processes mainly include G protein-coupled receptor signaling pathway,coupled to cyclic nucleotide second messenger G,vascular process in circulatory system,adenylate cyclase-modulating G protein-coupled receptor,peptidyl-serine phosphorylation,etc.The cellular components mainly include integral component of presynaptic membrane,intrinsic component of presynaptic membrane,membrane raft,membrane microdomain,etc.The molecular functions mainly involve nuclear receptor activity,ligand-activated transcription factor activity,catecholamine binding,protein tyrosine kinase activity,etc.According to the KEGG enriched bubble diagram,it can be inferred that the affected pathways include the cancer pathway,the neuroactive ligand recepto

关 键 词：青风藤 网络药理学 分子对接 类风湿关节炎 

分 类 号：R285[医药卫生—中药学]