基于网络药理学和分子对接的牵牛子抗肿瘤作用机制研究  

Anti-tumor Mechanism of Pharbitidis semen Based on Network Pharmacology and Molecular Docking Technology

作　　者：牛淑睿 杨鑫 毛银雪 石芸[2] 高珣 沈金阳 周越[3] 秦昆明 NIU Shu-rui;YANG Xin;MAO Yin-xue;SHI Yun;GAO Xun;SHEN Jin-yang;ZHOU Yue;QIN Kun-ming(School of Pharmacy,Jiangsu Ocean University,Lianyungang 222005,China;School of Pharmacy,Nanjing University Of Chinese Medicine,Nanjing 210023,China;Department of pharmacy,Lianyungang Chinese Medicine Hospital,Lianyungang 222004,China)

机构地区：[1]江苏海洋大学药学院,江苏连云港222005 [2]南京中医药大学药学院,江苏南京210023 [3]连云港市中医院药学部,江苏连云港222004

出　　处：《海峡药学》2022年第3期24-31,共8页Strait Pharmaceutical Journal

基　　金：江苏省六大人才高峰项目(SWYY-108);江苏省高校优秀科技创新团队;连云港市花果山英才计划创新团队资助项目。

摘　　要：目的借助网络药理学联合分子对接技术,探究牵牛子抗肿瘤作用的潜在药效物质基础、作用靶点以及作用机制。方法利用TCMSP平台获得牵牛子活性成分及其对应的靶点;整合与肿瘤相关的疾病靶点,与药物靶点取交集获得药物作用于肿瘤的靶点;使用STRING数据库得到PPI网络图;使用Metascape数据库对交集靶点进行GO富集分析以及KEGG富集分析;应用Cytoscape 3.8.2软件构建牵牛子活性成分-肿瘤靶点-作用通路网络图;应用AutoDock vina 1.1.2脚本对预测结果进行对接验证。结果脱水淫羊藿素、β-谷甾醇、8-异戊烯基山柰酚等可能为牵牛子发挥抗肿瘤作用的核心药效成分;PPI网络显示CASP3、JUN、ESR1等为关键作用靶点;通路分析显示肿瘤靶点主要富集于雌激素信号通路、甲状腺激素信号通路、p53信号通路等;分子对接结果显示:牵牛子的核心药效成分与关键肿瘤靶点具有较好的结合能力。结论初步探究了牵牛子抗肿瘤作用的潜在药效物质基础、作用靶点及作用机制,为牵牛子治疗肿瘤的临床应用以及抗肿瘤药物研发提供科学依据。OBJECTIVE To explore the anti-tumor potential pharmacodynamic material basis,targets,and mechanism of Pharbitidis semen by network pharmacology and molecular docking technology.METHODS Active components of Pharbitidis semen and corresponding targets were obtained by TCMSP platform.The intersection target genes were provided by disease-related targets and drug targets.String database was used to obtain protein interaction network(PPI).GO enrichment analysis and KEGG pathway enrichment analysis of the intersection targets were performed using the Metascape database.Cytoscape 3.8.2 software was used to construct the component-target-pathway network.AutoDock vina 1.1.2 script was used to dock the forecast results.RESULTS Anhydroicaritin,β-sitosterol,8-Isopentenyl-kaempferol,etc might be the anti-tumor core components.PPI network showed that CASP3,JUN,ESR1,etc were key targets.Pathway analysis shows that tumor targets were mainly enriched in Estrogen signaling pathway,thyroid hormone signaling pathway,p53 signaling pathway,etc.Molecular docking showed that core medicinal components of Pharbitidis semen had good binding ability with tumor key targets.CONCLUSION The anti-tumor potential pharmacodynamic material basis,targets and mechanism of Pharbitidis semen were preliminarily investigated,provided scientific basis for the clinical application of Pharbitidis semen in the treatment of tumors and the development of antitumor drugs.

关 键 词：牵牛子 抗肿瘤 网络药理学 分子对接 作用机制 

分 类 号：R965[医药卫生—药理学]