基于网络药理学和分子对接技术探讨蛇葡萄素抗肿瘤作用机制  

Exploring the Biological Mechanism of Ampelopsin in Treating Tumors Using Network Pharmacology and Molecular Docking Technology

作　　者：张月芬[1] 黄慧[1] 戴雅彬 郭丹[1] 倪峰[1] ZHANG Yue-fen;HUANG Hui;DAI Ya-bin;GUO Dan;NI Feng(Science and Technology Service Center,Fujian Health College,Fuzhou 350101,China)

机构地区：[1]福建卫生职业技术学院科技服务中心,福建福州350101

出　　处：《海峡药学》2022年第4期37-45,共9页Strait Pharmaceutical Journal

基　　金：福建卫生职业技术学院校级科研项目(MWY2021-1-03)。

摘　　要：目的利用网络药理学和分子对接技术探讨蛇葡萄素抗肿瘤的潜在分子作用机制。方法借助PharmMapper服务器预测并筛选蛇葡萄素的潜在靶蛋白,建立靶蛋白相互作用网络,并对潜在靶标进行KEGG通路富集分析,获得富集在癌症相关通路的靶标,利用Cytoscape软件进一步构建蛇葡萄素的“靶点-通路”相互关联网络,筛选关键靶点,并用AutoDock vina将蛇葡萄素与关键靶标进行分子对接验证。结果从PharmMapper服务器预测并筛选得到了蛇葡萄素的199个人源靶蛋白,KEGG通路富集和网络分析结果显示,蛇葡萄素主要作用于前列腺癌、非小细胞肺癌、肝细胞癌、乳腺癌、黑色素瘤、膀胱癌、子宫内膜癌等23条癌症通路中的HRAS、PIK3R1、AKT1、EGFR、BRAF、ME T等56个靶蛋白,从而发挥抗肿瘤作用。结论蛇葡萄素是一个治疗肿瘤的潜在候选药物,其可能通过多靶点、多通路协同作用的机制发挥抗肿瘤作用。OBJECTIVE This study aims to explore the potential molecular mechanism of anti-tumor of ampelopsin using network pharmacological analysis methods and molecular docking technology.METHODS Firstly,the possible target proteins of ampelopsin were searched in PharmMapper server,then target protein interaction network were established,and KEGG pathway enrichment analysis was performed for potential targets to obtain targets enriched in cancer-related pathways,and finally the Cytoscape software was used to construct the“target-pathway”interconnected network of ampelopsin.RESULTS The results show that there are 199 human target proteins of ampelopsin predicted and screened from the PharmMapper server,and the results of KEGG pathway enrichment and network analysis show that ampelopsin exert anti-tumor effects may mainly by acting on 56 target proteins including PIK3 R1,AKT1,EGFR,BRAF,MET enriched in 23 cancer pathways such as prostate cancer,non-small cell lung cancer,hepatocellular carcinoma,breast cancer,melanoma,bladder cancer,endometrial cancer and so on.CONCLUSION The above results indicate that ampelopsin is a potential anti-tumor candidate,and it may exert its anti-tumor effect through a multi-target,multi-channel synergistic mechanism.

关 键 词：蛇葡萄素 抗肿瘤 网络药理学 分子对接 作用机制 

分 类 号：R285[医药卫生—中药学]