天然产物研究与开发 ›› 2020, Vol. 32 ›› Issue (8): 1302-1315.doi: 10.16333/j.1001-6880.2020.8.005

• 研究论文 • 上一篇    下一篇

基于网络药理学联合分子对接对逍遥散干预原发性肝癌的作用机制研究

商志浩1,潘成镇1,马月辉1,谢卓容1,韦紫怡1,罗伟生1,彭岳1,岑妍慧1,2*


  

  1. 1广西中医药大学;2广西中医药大学第一附属医院,南宁 530000

  • 出版日期:2020-08-28 发布日期:2020-09-02
  • 基金资助:
    国家自然科学基金(81960761,8166150270);广西自然科学基金面上项目(2020GXNSFAA259011);广西一流学科建设开放课题(2019XK137)

Study on the mechanism of Xiaoyaosan in the treatment of primary liver cancer based on network pharmacology and molecular docking

SHANG Zhi-hao1,PAN Cheng-zhen1,MA Yue-hui1, XIE Zhuo-rong1,WEI Zi-yi1,LUO Wei-sheng1,PENG Yue1,CEN Yan-hui1,2*#br#

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  1. 1Guangxi University of Chinese Medicine; 2The First Affiliated Hospital of Guangxi University of Chinese Medicine,Nanning 530000,China

  • Online:2020-08-28 Published:2020-09-02

摘要: 为探索逍遥散干预原发性肝癌(HCC)的作用机制。运用网络药理学的方法,通过中药系统药理学技术平台(TCMSP)网站检索逍遥散的主要活性成分及对应的作用靶点,再利用GEO数据库筛选并分析原发性肝癌的差异基因,采用Cytoscape3.7.2软件构建活性成分—靶点网络图,利用Biso Genet插件分析筛选得出PPI蛋白互作网络和 PPI 网络的关键节点,然后运用生物信息学的方法对关键靶点进行基因功能分析和通路富集分析。最后使用分子对接技术对化合物核心成分与关键靶点进行对接验证。通过分析得到逍遥散作用于HCC的交集基因27个,GO富集显示逍遥散的生物功能主要设涉及无机物质细胞反应、趋化因子活动、细胞周期性蛋白依赖复合物等方面;KEGG通路富集显示逍遥散影响的通路主要有细胞衰老信号通路、甾类激素生物合成信号通路、p53信号通路等。分子对接结果显示逍遥散核心成分与HCC关键靶点亲和力良好。综上逍遥散改善HCC存在多成分、多靶点和多重药理作用,为进一步研究治疗HCC提供了线索。


关键词: 网络药理学, 基因芯片, 分子对接, 原发性肝癌, 逍遥散, 作用机制

Abstract:

To explore the mechanism of intervention of Xiaoyaosan in primary hepatocellular carcinoma (HCC).Using the method of network pharmacology,pharmacology by traditional Chinese medicine (TCM) system technology platform (TCMSP) website retrieval Xiaoyaosan of main active components and the corresponding targets.Using GEO database selection and analysis of the differences of primary liver cancer gene,Cytoscape3.7.2 software was used to construct the active ingredient - target network diagram.Using Biso Genet plug-in analysis filter PPI protein interactions and PPI network of key nodes,then using bioinformatics methods on key targets for gene function analysis and pathway enrichment analysis.Finally,molecular docking technology was used to verify the docking between the core components of the compound and the key targets.Through analysis,27 intersection genes of Xiaoyaosan acting on HCC were obtained,and GO enrichment showed that the biological functions of Xiaoyaosan were mainly related to the cellular reactions of inorganic substances,chemokine activities,and cyclin-dependent complexes of cells.The pathways enriched by KEGG pathway showed the influence of xiaoyao powder mainly included cell senescence signaling pathway,steroid hormone biosynthesis signaling pathway and p53 signaling pathway.Molecular docking results showed that the core components of Xiaoyaosan had good affinity with the key targets of HCC.In summary,Xiaoyaosan improves the existence of multiple components,multiple targets and multiple pharmacological effects in HCC,providing clues for further research on the treatment of HCC.

Key words: network pharmacology, gene chip, molecular docking, primary liver cancer, Xiaoyaosan, action mechanism

中图分类号:  R285