摘要
目的:基于网络药理学及分子对接技术的方法探讨垂盆草防治肝细胞癌(Hepatocellular Carcinoma,HCC)的药理作用机制,为其相关的基础研究及应用提供证据。方法:通过TCMSP数据库获得垂盆草的主要化学成分及靶点,从而筛选出垂盆草的活性组分;通过OMIM、TTD、GenCards、Drugbank数据库获取HCC主要靶点,利用STRING平台获得蛋白质-蛋白质相互作用关系,通过Cytoscape 3.8.0构建蛋白质-蛋白质相互作用机制网络。使用Metascape数据平台分析“药物-成分-靶点”、参与其中的生物过程和通路,而后采用Cytoscape 3.8.0软件创建“药物成分-疾病靶点-通路”网络,最后通过AutoDock Vina把核心靶点与重要活性成分进行分子对接。结果:得到垂盆草防治HCC主要关键活性成分4个。经过分析结果表明垂盆草有很大可能通过作用于RELA癌基因(RELA Proto-Oncogene,NF-KB Subunit,RELA)、苏氨酸蛋白激酶1(Threonine Kinase 1,AKT1)、丝裂原活化蛋白激酶(Mitogen-Activated Protein Kinase,MAPK)1、白细胞介素(Interleukin,IL)-6、JUN原癌基因(Jun Proto-Oncogene,JUN)、半胱氨酸蛋白酶(Caspase,CASP)3、BCL2关联X蛋白(BCL2 Associated X,Bax)、周期蛋白D1(Cyclin D1,CCND1)、CASP9、肿瘤坏死因子(Tumor Necrosis Factor,TNF)10个核心靶点及相关通路来防治HCC。最后,分子对接预测的结果显示关键活性成分与核心靶点结合相对稳定。结论:本研究初步表明了垂盆草治疗HCC是多成分、多靶点、多通路共同发挥作用,一定程度上为实验和临床研究利用垂盆草奠定了基础。
Objective:The pharmacological mechanism of sedum sarmentosum in the treatment of hepatocellular carcinoma was studied based on network pharmacology and molecular docking,in order to provide basis for its basic research and clinical application.Methods:The main chemical components and targets of sedum sarmentosum were obtained through TCMSP database,and the active components were screened.The main targets of hepatocellular carcinoma(HCC)were obtained through OMIM,TTD,GenCards and Drugbank databases,the protein interaction relationship was obtained by STRING platform,and the PPI network was constructed by Cytoscape 3.8.0.The“drug component target”and its involved biological processes and pathways were analyzed by metascape platform,and then the“drug component disease target pathway”network was constructed by Cytoscape 3.8.0 software.Finally,the key active components were connected with the core target through AutoDock Vina.Results:Four main active ingredients related to the treatment of HCC were obtained.The results of network analysis suggest that sedum sarmentosum may act on 10 core targets and related pathways such as RELA,AKT1,MAPK1,IL-6,JUN,CASP3,Bax,CCND1,CASP9 and TNF to achieve the purpose of treating HCC.The predicted results of molecular docking suggest that the key active components are stably combined with the core target.Conclusion:This study preliminarily revealed the multi-component,multi-target and multi-channel mechanism of sedum sarmentosum in the treatment of hepatocellular carcinoma,so as to provide a basis for the clinical development and utilization of sedum sarmentosum.
出处
《中医临床研究》
2022年第25期23-28,共6页
Clinical Journal Of Chinese Medicine
基金
国家科技重大专项—艾滋病和病毒性肝炎等重大传染病防治项目(2018ZX10303502)
河南省中医管理局国家中医临床研究基地科研专项(2021JDZY003)
河南省中医药拔尖人才(豫卫中医函[2021]15号)。
关键词
垂盆草
网络药理学
分子对接
肝细胞癌
Sedum sarmentosum
Network pharmacology
Molecular docking
Hepatocellular carcinoma
