基于网络药理学、分子对接探讨泽泻-木通-车前子治疗生殖器疱疹的作用机制  

A study on the mechanism of Zexie-Mutong-Cheqianzi in the treatment of genital herpes based on network pharmacology and molecular docking

作　　者：常俊杰 狄伟 CHANG Junjie

机构地区：[1]贵州中医药大学,贵州贵阳550025 [2]贵州中医药大学第一附属医院,贵州贵阳550001

出　　处：《中医临床研究》2024年第35期6-12,共7页Clinical Journal Of Chinese Medicine

基　　金：贵州中医药大学第一附属医院博士启动基金项目(GYZYYFY-BS-2023-12)。

摘　　要：目的:基于网络药理学和分子对接探讨泽泻-木通-车前子治疗生殖器疱疹的作用机制。方法:通过中药系统药理学数据库与分析平台(TCMSP)下载并筛选出泽泻、木通、车前子的有效活性成分及对应靶点,在GeneCards、OMIM数据库中获取生殖器疱疹相关靶点,通过Venny 2.1.0在线平台获得泽泻-木通-车前子与生殖器疱疹的交集靶点,通过STRING数据库构建蛋白质-蛋白质相互作用网络,运用R软件得到蛋白质-蛋白质相互作用网络核心靶点,利用Cytoscape软件构建药物-活性化合物-靶点网络,利用Metascape数据库对交集靶点进行基因本体论(GO)、京都基因与基因组百科全书(KEGG)富集分析,最后选取核心靶点与主要成分进行分子对接验证。结果:筛选得到泽泻-木通-车前子的活性成分共21个,其中车前子、泽泻各有7个活性成分,1个交集成分,木通有8个活性成分。药物与疾病交集基因共有79个,核心靶点有白细胞介素(Interleukin,IL)-6、IL-1β、肿瘤坏死因子(Tumor Necrosis Factor,TNF)等。GO富集分析显示相关生物过程涉及对激素的反应、转录调节复合物、转录因子结合等,KEGG富集结果显示主要通路包括癌症通路、脂质和动脉粥样硬化、TNF信号通路等。结论:泽泻-木通-车前子可能作用于IL-6、IL-1β、TNF等核心靶点,通过抗病毒、抗炎、止痛、调节细胞代谢等相关信号通路发挥治疗生殖器疱疹的作用。Objective:To explore the mechanism of action of Zexie(Rhizoma Alismatis)-Mutong[Akebia quinata(Thunb.)Decne.]-Cheqianzi(Semen Plantaginis)in the treatment of genital herpes(GH)based on network pharmacology and molecular docking.Methods:Through TCMSP,the active ingredients and corresponding targets of Zexie,Mutong,and Cheqianzi were downloaded and screened.GH related targets were obtained from Genecards and OMIM databases.The intersection targets of Zexie-Mutong-Cheqianzi and GH were obtained through Venny 2.1.0 online platform.R software was used to analyze the Protein-protein interaction network to obtain the core targets.Cytoscape software was used to construct the drug-active compound-target network,and the intersecting targets were analyzed by GO and KEGG enrichment through the Metascape database.Finally the core targets were selected for molecular docking and validation with the main components.Results:A total of 21 active components of Zexie-Mutong-Cheqianzi were screened.Both Zexie and Mutong had 7 active ingredients and 1 intersecting ingredient,and Mutong had a total of 8 active ingredients.The total number of drug-disease intersecting genes was 79,and the core targets were IL-6,IL-1β,TNF,etc..The GO enrichment analysis showed that the relevant biological processes involved the response to hormones,transcription regulator complex,transcription factor binding,etc.KEGG enrichment results showed that the main pathways included cancer pathway,lipid and atherosclerosis,TNF signaling pathway and so on.Conclusion:Zexie-Mutong-Cheqianzi may act on core targets such as IL-6,IL-1β,TNF to play a role in the treatment of GH through antiviral,anti-inflammatory,analgesic,regulating cell metabolism and other related signaling pathways.

关 键 词：泽泻 木通 车前子 生殖器疱疹 网络药理学 分子对接 作用机制 

分 类 号：R697.16[医药卫生—泌尿科学]