基于网络药理学和分子对接探讨四妙丸治疗慢性前列腺炎的机制  

Mechanism of Simiao pills treating chronic prostatitis based on network pharmacology and molecular docking

作　　者：杨薆黎 张凤 张静益 阳方 李俊君 董良 谭琨 俞旭君[1,2] YANG Aili;ZHANG Feng;ZHANG Jingyi;YANG Fang;LI Junjun;DONG Liang;TAN Kun;YU Xujun(TCM Regulating Metabolic Diseases Key Laboratory of Sichuan Province,Hospital of Chengdu University of Traditional Chinese Medicine,Chengdu 610000,Sichuan,China;Department of Andrology,School of Medical and Life Sciences of Chengdu University of Traditional Chinese Medicine,Chengdu 610000,Sichuan,China)

机构地区：[1]成都中医药大学附属医院代谢性疾病中医药调控四川省重点实验室,成都610000 [2]成都中医药大学医学与生命科学学院男科,成都610000

出　　处：《中国性科学》2023年第3期134-138,共5页Chinese Journal of Human Sexuality

基　　金：成都中医药大学杏林学者学科人才科研提升计划(QJJJ2021007);成都中医药大学杏林学者学科人才科研提升计划部门专项(2020yky06,2020yky07)。

摘　　要：目的运用网络药理学研究和分子对接技术,探讨四妙丸治疗慢性前列腺炎(CP)的潜在机制。方法使用TCMSP数据库,筛选四妙丸的活性成分,并预测对应蛋白靶点,利用Uniprot数据库确定标准基因名,将数据导入Cytoscape3.7.2软件构建"中药-有效成分-靶点"作用网络。分别从GeneCards和OMIM数据库检索出CP的相关疾病靶点,合并化合物及疾病靶点即得到四妙丸治疗CP的潜在靶点,利用STRING数据库构建四妙丸治疗CP的蛋白互作网络(PPI)并进行拓扑分析。通过Metascape数据库对靶点进行GO分析和KEGG分析,最后对四妙丸有效成分与核心作用靶点亲和力进行分子对接验证。结果筛选出四妙丸有效成分42个,共获得四妙丸治疗CP的相关基因207个,PPI分析提示四妙丸治疗CP的核心靶点基因包括JUN、HSP90AA1、AKT1等。GO分析和KEGG分析结果显示,靶点主要与激素应答、无机物的应答、对有机环状化合物的应答等多种生物过程有关,作用于磷脂酰肌醇-3-激酶/丝苏氨酸蛋白激酶(PI3K-Akt)、糖基化终末产物/晚期糖基化终末产物受体(AGE-RAGE)、丝裂原活化蛋白激酶(MAPK)、白介素-17(IL-17)等多条信号通路。分子对接提示配体与受体之间均存在较好的对接活性。结论本研究从网络药理学和分子对接角度初步揭示四妙丸通过影响多个靶点,干预多条通路,以达到治疗CP的作用。Objective To explore the potential mechanism of Simiao pills in the treatment of chronic prostatitis(CP)based on network pharmacology and molecular docking.Methods The active ingredients of Simiao pills were screened and the corresponding protein targets were predicted using TCMSP database.The standard gene names were determined using Uniprot database,and the data were imported into Cytoscape3.7.2 software to construct the"traditional Chinese medicine-active ingredient-target"network.The related disease targets of CP were retrieved from GeneCards and OMIM databases,and the potential targets of Simiao pills for CP treatment were obtained by combining the compounds and disease targets.The PPI of Simiao pills for CP treatment was constructed using STRING database and topological analysis was conducted.GO analysis and KEGG analysis were performed on the targets through Metascape database.Finally,molecular docking was conducted to verify the affinity between the active components of Simiao pills and the core target.Results 42 active ingredients of Simiao pills were screened,and 207 genes related to CP treated by Simiao pills were obtained.PPI analysis suggested that the core target genes of CP treated by Simiao pills included JUN,HSP90AA1,AKT1,etc.GO and KEGG analysis showed that key targets are involved in a variety of biological processes affecting response to hormone,response to inorganic substance,cellular response to organic cyclic compound etc.,acting on a variety of signaling pathways such as PI3K-Akt,AGE-RAGE,MAPK,IL-17,etc.The molecular docking results showed good docking activity between the ligand and the receptor.Conclusions This study preliminarily reveals that Simiao pills intervenes in multiple pathways by affecting multiple targets to achieve therapeutic effects on CP by network pharmacology and molecular docking perspectives.

关 键 词：四妙丸 慢性前列腺炎 网络药理学 分子对接 作用机制 

分 类 号：R275[医药卫生—中医皮科]