基于网络药理学和分子对接技术探讨三草保肝汤抗肝癌作用机制  

Research on the mechanism of Sancao Baogan decoction in treating hepatocellular carcinoma based on network pharmacology and molecular docking

作　　者：李慧 李亚南 周俊福 王玉娟 代鑫燕 沈立都 严亨秀 LI Hui;LI Ya-nan;ZHOU Jun-fu;WANG Yu-juan;DAI Xin-yan;SHEN Li-du;YAN Heng-xiu(School of Pharmacy,Southwest Minzu University,Chengdu 610041,China;Qinghai-Tibet Plateau Research Institute,Southwest Minzu University,Chengdu 610041,China)

机构地区：[1]西南民族大学药学院,四川成都610041 [2]西南民族大学青藏高原研究院,四川成都610041

出　　处：《西南民族大学学报（自然科学版）》2024年第2期157-166,共10页Journal of Southwest Minzu University(Natural Science Edition)

基　　金：四川省科技厅项目(2021YJ0256);西南民族大学2022年研究生创新型科研项目(ZD2022580)。

摘　　要：利用网络药理学和分子对接技术,研究三草保肝汤(SancaoBaogan decoction,SBD)治疗肝癌的物质基础及其可能的作用机制.利用TCMSP数据库获取SBD的药材成分信息;利用TCMSP、Swiss target prediction、GeneCards、OMIM数据库得到药物和肝癌靶点;R语言统计得到SBD和肝癌靶点的交集,交集导入STRING平台绘制PPI网络,筛选核心靶点;利用Cytoscape构建“三草保肝汤⁃活性成分⁃潜在靶点”和“关键靶点⁃活性成分”互作网络,筛选主要成分;利用Metascape数据库对共有靶点进行基因本体(GO)、京都基因与基因组百科全书(KEGG)富集分析;分子对接验证活性成分与靶点.Wersternblot实验验证三草保肝汤作用肝癌细胞的核心靶点.结果发现,SBD 4种主要活性成分为木犀草素、鞣花酸、山奈酚和槲皮素;SBD可通过多成分、多靶点、多通路发挥抗肝癌作用,其中,AKT1、MAPK3是抑制肝癌的重要靶点.Network pharmacology and molecular docking technology were used to study the material basis and possible mecha⁃nism of Sancao Baogan decoction(SBD)in treatment of hepatocellular carcinoma(HCC).TCMSP database and reports were used to obtain the ingredients of SBD.TCMSP,Swiss target prediction,GeneCards,and OMIM databases were used to obtain drug and HCC related disease targets.R language statistics resulted in the intersection of SBD and hepatocellular carcinoma tar⁃gets,which was imported into the STRING platform to construct protein⁃protein interaction(PPI)network and screen the core targets.Cytoscape was used to construct“Sancao Baogan Decoction⁃active components⁃potentialtargets”and“key targets⁃active components”interactions networks,and screen the main components.The geneontology(GO)and Kyoto encyclopedia of genes and genomes(KEGG)pathways involved in the targets were analyzed by Metascape database.Molecular docking to validate the interaction between active components and targets.Western blot experiments was carried out to confirm the core targets of San⁃cao Baogan Decoction on liver cancer cells.The results showed that the four main active ingredients of SBD were luteolin,ellagic acid,kaempferol,and quercetin;SBD could exert its anti⁃hepatocellular carcinoma effects through multiple components,multiple targets,and multiple pathways,among which AKT1 and MAPK3 were important targets for inhibiting hepatocellular carcinoma.

关 键 词：三草保肝汤 肝癌 网络药理 分子对接 AKT1 MAPK3 

分 类 号：R285[医药卫生—中药学]