基于网络药理学与分子对接探讨“萆薢-菟丝子” 药对治疗慢性前列腺炎的分子机制  

To explore the molecular mechanism of therapy of chronicprostatitis with Dioscorea and Cuscuta chinensis based on networkpharmacology and molecular docking

作　　者：蒋秋子 葛友涛 韩晨亮 王泽 胡见鑫 卞廷松[2] JIANG Qiu-zi;GE You-tao;HAN Chen-liang;WANG Ze;HU Jian-xin;BIAN Ting-song(Graduate School of Nanjing University of Traditional Chinese Medicine,Nanjing 210023,China;Medicine Department of Andrology,Changzhou Hospital of Traditional Chinese Medicine Affiiated to Nanjing University of Traditional Chinese Medicine,Changzhou 213004,China)

机构地区：[1]南京中医药大学研究生院,江苏南京210023 [2]南京中医药大学附属常州市中医医院男科,江苏常州213004

出　　处：《云南民族大学学报（自然科学版）》2024年第2期161-168,共8页Journal of Yunnan Minzu University:Natural Sciences Edition

基　　金：江苏省常州市卫生系统拔尖人才项目(2016CZBJ048).

摘　　要：应用网络药理学与分子对接揭示“萆薢-菟丝子”药对治疗慢性前列腺炎的分子机制,为其临床应用提供新的理论依据及研究思路.从中药系统药理学数据库与分析平台(TCMSP)获得“萆薢-菟丝子”药对主要活性成分,利用PubChem数据库以及SwissTargetPrediction平台数据库获取主要活性成分的药物靶点,由GeneCards数据库、人类孟德尔遗传数据库(OMIM)、DisGeNET数据库中获得慢性前列腺炎疾病相关靶点,与先前获得的药物靶点进行交集,获得共有靶点.利用DAVID 2021在线数据库对共有靶点进行基因本体(gene ontology,GO)和京都基因与基因组百科全书(KEGG)富集分析;应用STRING11.5在线数据库构建共有靶点蛋白互作网络(PPI)分析;最后通过Discovery Studio2019对靶点蛋白与关键化合物进行分子对接评价.共筛选出13个“萆薢-菟丝子”主要活性成分,包括Diosgenin薯蓣皂素、Sesamin芝麻素、NSC63551柱头甾醇、Isorhamnetin异鼠李素、beta-sitosterolβ-谷甾醇等;药物靶点312个,与疾病靶点取交集得到162个共有靶点,其中核心靶点有SRC、EGFR、PIK3R1、MAPK3、AKT1等.KEGG主要富集共142个条目,主要为癌症通路、PI3K-Akt信号通路、MAPK信号通路、化学致癌-受体激活、Th17细胞分化等.Discovery Studio2019分子对接结果显示SRC与Quercetin槲皮素、EGFR及PIK3R1与beta-sitosterolβ-谷甾醇、MAPK3与NSC63551柱头甾醇结合度最高.由此可知,“萆薢-菟丝子”药对能够多成分、多靶点、多通路协同调控治疗慢性前列腺炎,且可能具有抑制前列腺炎向前列腺癌进展的潜在作用,为临床进一步研究提供了新的思路.The study is to reveal the molecular mechanism of therapy of chronic prostatitis with Dioscorea and Cuscuta chinensis by using network pharmacology and molecular docking.The main active ingredients of Dioscorea and Cuscuta chinensis were obtained from TCMSP database,and the Drug targets of the main active ingredients were obtained from PubChem and SwissTargetPrediction database.The targets related to chronic prostatitis were obtained from Genecards database、Online Mendelian Inheritance in Man(OMIM)and DisGeNET database,and intersected with drug targets to obtain common targets.Gene Ontology(GO)analysis,Kyoto Encyclopedia of Genes and Genomes enrichment analysis(KEGG)and protein-protein interaction(PPI)analysis were performed for the common targets by DAVID Bioinformatics Resources and STRING s website.Finally,molecular docking was carried out by Discovery Studio2019 software.A total of 13 active ingredients of Dioscorea and Cuscuta chinensis were screened out,Including Diosgenin,Sesamin,NSC63551,Isorhamnetin,beta-sitosterol,etc.There are 312 drug targets,and 162 common targets were obtained by intersection with disease targets,of which the core targets are SRC,EGFR,PIK3R1,MAPK3,AKT1,etc.There were 142 enrichment results by KEGG pathway,which were mainly related to Pathways in cancer,PI3K-Akt signaling pathway,MAPK signaling pathway,Chemical carcinogenesis-receptor activation,Th17 cell differentiation.Discovery studio2019 molecular docking results show that SRC and quercetin,EGFR,PIK3R1 and beta sitosterol,MAPK3 and NSC63551 had the highest binding degree.Dioscorea and Cuscuta chinensis can treat chronic prostatitis with multi-component,multi-target and multi-channel coordinated regulation,and may have the potential effect of inhibiting the progression of prostatitis to prostate cancer,which provides a new idea for further clinical research.

关 键 词：“萆薢-菟丝子” 慢性前列腺炎 中医药 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]