基于网络药理学与分子对接研究双石通淋胶囊治疗前列腺炎的作用机制  

Study on the mechanism of treating prostatitis with the Shuangshi Tonglin capsules based on network pharmacology and molecular docking

作　　者：戴剑锋 张爱平 叶青云 吴义勇 张源锋[3] DAI Jianfeng

机构地区：[1]婺源县中医院,江西上饶333200 [2]甘肃中医药大学中西医结合学院,甘肃兰州730000 [3]汕头市中心医院(中山大学附属汕头医院),广东汕头515000

出　　处：《中医临床研究》2023年第23期8-16,共9页Clinical Journal Of Chinese Medicine

摘　　要：目的:双石通淋胶囊是临床治疗前列腺炎的中药,但作用机制尚未被阐明。本研究基于网络药理学与分子对接研究双石通淋胶囊治疗前列腺炎的作用机制。方法:通过中药系统药理学数据库与分析平台(TCMSP)筛选出药材的活性成分和靶蛋白,利用Dis Ge NET、Gene Cards等数据库查找疾病相关基因。获得交集基因后构建蛋白质-蛋白质相互作用网络,针对蛋白质-蛋白质相互作用网络进行网络拓扑分析以及靶点筛选从而获得双石通淋胶囊治疗前列腺炎的主要靶点集群,并对主要靶点集群进行基因本体论(GO)和京都基因与基因组百科全书(KEGG)富集。综合以上信息,构建“药物-成分-靶点-通路-疾病”网络以探讨双石通淋胶囊治疗前列腺炎的作用机制。最后,采用分子对接计算验证网络中的关键成分和关键靶点。结果:共获得双石通淋胶囊成分69种,靶点309个,前列腺炎靶点4 606个和交集基因224个。经分析,得到双石通淋胶囊治疗前列腺炎的34个主要靶点,包括白细胞介素-8(C-X-C Motif Chemokine Ligand 8,CXCL8)、白细胞介素-1β(Interleukin-1 Beta,IL-1B)、前列腺素氧化环化酶2(Prostaglandin-Endoperoxide Synthase 2,PTGS2)、白细胞介素-6(Interleukin-6,IL-6)、Jun原癌基因(Jun ProtoOncogene, JUN)、FOS原癌基因(Fos Proto-Oncogene,FOS)等。参与氧化应激反应与细胞增殖、分化、凋亡过程的调控,涉及多种酶调控等生物过程,主要通过脂质与动脉粥样硬化、白细胞介素-17(Interleukin-17,IL-17)、肿瘤坏死因子(Tumor Necrosis Factor,TNF)等信号通路治疗前列腺炎。分子对接结果显示大多数分子与蛋白质对接的结合能力较好,结合能均小于-7 kcal/mol,其中丹参酮IIA与丝氨酸/苏氨酸蛋白激酶1(Akt Serine/Threonine Kinase 1,AKT1)的结合能力最强,为-11.9 kcal/mol。结论:双石通淋胶囊治疗前列腺炎具有多成分、多靶点、多途径的作用,可能通过槲皮素、木犀�Objective:The Shuangshi Tonglin capsules(双石通淋胶囊)is a TCM medicine for clinical treatment of prostatitis,but its mechanism has not been clarified.This study is based on network pharmacology and molecular docking to study the mechanism of the Shuangshi Tonglin capsules in treating prostatitis.Methods:The active components and target were screened from TCMSP database,and disease related genes were searched from DisGeNET,GeneCards and other databases.The PPI network was constructed after the cross genes were obtained,and the network topology analysis and target screening were conducted for the PPI network to obtain the main target cluster of the Shuangshi Tonglin capsules for the treatment of prostatitis,and the main target cluster was enriched with GO and KEGG.Based on the above information,herb-ingredient-target-pathway-disease was constructed to explore the mechanism of the Shuangshi Tonglin capsules in treating prostatitis.Finally,the key components and key targets in the network are verified by molecular docking calculation.Results:Sixty-nine ingredients,Three hundred and nine targets of the Shuangshi Tonglin capsules,four thousand,six hundred and six targets of prostatitis,and two hundred and twenty-four cross genes were obtained.Through analysis,thirty-four main targets of the Shuangshi Tonglin capsules for the treatment of prostatitis were obtained,including CXCL8,IL-1B,PTGS2,IL-6,JUN,FOS,etc..It is involved in the regulation of oxidative stress response and cell proliferation,differentiation,and apoptosis,involving a variety of enzyme regulation and other biological processes,mainly through lipid and atherosclerosis,IL-17,TNF and other signal pathways to treat prostatitis.The results of molecular docking showed that most molecules had good binding ability to protein docking,and the binding energy was less than-7 kcal/mol.Among them,tanshinone IIA had the strongest binding ability to AKT1,which was-11.9 kcal/mol.Conclusion:The Shuangshi Tonglin capsules has a multi-component,multi-target and multi

关 键 词：网络药理学 分子对接 作用机制 前列腺炎 双石通淋胶囊 

分 类 号：R697.33[医药卫生—泌尿科学]