基于网络药理学和分子对接预测黄芪-莪术治疗胃癌的分子机制  

Prediction of the mechanism of Astragali Radix-Curcumae Rhizomain in the treatment of gastric cancer using network pharmacology and molecular docking

作　　者：黄越 方崇锴 聂多锐 蓝清霞 李跃军[3] 黄学武[4] HUANG Yue;FANG Chong-kai;NIE Duo-rui;LAN Qing-xia;LI Yue-jun;HUANG Xue-wu(First Clinical Medical College,Guangzhou University of Chinese Medicine,Guangzhou 510405,China;Graduate College,Hunan University of Chinese Medicine,Hunan 410000,China;The First Affiliated Hospital of Hunan Traditional Chinese Medical College,Zhuzhou 412000,China;First Affiliated Hospital of Guangzhou University of Chinese Medicine,Guangzhou 510405,China)

机构地区：[1]广州中医药大学第一临床医学院,广东广州510405 [2]湖南中医药大学研究生院,湖南长沙410000 [3]湖南中医药高等专科学校第一附属医院,湖南株洲412000 [4]广州中医药大学第一附属医院,广东广州510405

出　　处：《山东科学》2022年第5期16-25,共10页Shandong Science

基　　金：国家自然科学基金(81703916);湖南省科技创新计划科卫联合项目(2018JJ6042)。

摘　　要：基于网络药理学和分子对接探讨黄芪-莪术治疗胃癌的作用机制。利用中药系统药理学数据库与分析平台筛选出黄芪、莪术的活性成分,从Uniprot数据库获取靶点蛋白的基因名。以gastric cancer为关键词,在GeneCards数据库中检索胃癌的相关靶基因,将其与药对的活性成分靶基因相互映射,筛选出共同靶点。利用Cytoscape 3.7.0软件绘制活性成分-靶点网络。将筛选出来的靶点在STRING数据库中构建蛋白质-蛋白质相互作用网络,同时,选择Omicshare平台进行基因本体功能及京都基因与基因组百科全书通路的富集分析。使用AutoDock Vina和PyMol软件进行分子对接。从黄芪-莪术药对中共筛选出26个活性成分,包括槲皮素、山奈酚、莪术醇、7,2′-二羟基-3′,4′-二甲氧基异黄烷、β-榄香烯等,作用于TP53、MYC、CASP3、AKT1、JUN等74个靶点,这些靶点主要富集在癌症、癌症中的蛋白聚糖、PI3K-Akt、 MAPK、 Rap1、TNF、 FoxO等信号通路上。该研究为黄芪-莪术药对治疗胃癌的基础研究和临床应用提供了参考依据。To explore the mechanism of Astragali Radix-Curcumae Rhizoma in the treatment of gastric cancer using network pharmacology and molecular docking.The active ingredients of Astragali Radix-Curcumae Rhizoma were searched using the traditional Chinese medicine systems pharmacology database and analysis platform.Using gastric cancer as a keyword,the associated target genes of gastrocarcinoma were retrieved from the GeneCards database.Cytoscape 3.7.0 software was used to establish an active-ingredient target network,and the STRING online database was used to construct a protein-protein interaction network using the screened targets.Gene ontology analysis and Kyoto encyclopedia of genes and genomes pathway enrichment analysis were conducted using the Omicshare platform.Molecular docking was performed using AutoDock Vina and PyMol software.In total,26 active ingredients,including quercetin,kaempferol,curcumol,(3 R)-3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol,and beta-elemene,were screened from Astragali Radix-Curcumae Rhizoma and were identified to affect the treatment of gastric cancer via 74 targets,including TP53,MYC,CASP3,AKT1 and JUN,through different signal pathways,such as cancer pathways,proteoglycans in cancer,PI3 K-Akt signaling,MAPK signaling,Rap1 signaling,TNF signaling,and FoxO signaling.Using network pharmacology and molecular docking,the results of this study reflect the potential mechanism of Astragali Radix-Curcumae Rhizoma in the treatment of gastric cancer,providing evidence for its clinical application.

关 键 词：黄芪 莪术 胃癌 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]