摘要
目的通过网络药理学和分子对接探析角药“藿香-佩兰-大黄”治疗慢性肾衰竭(CRF)的核心成分、核心靶点、关键通路及其作用机制.方法通过TCMSP数据库获取“藿香-佩兰-大黄”角药的药物活性成分和作用靶点,并进行筛选.疾病靶点通过Gencards、Drugbank和TTD数据库检索,Uniprot数据基因名称通过Uniprot数据库查询,获取活性成分和疾病的交集靶点,作韦恩图.使用String平台,分析蛋白质相互作用.在Metascape数据库进行靶点基因功能富集(GO)分析和京都基因与基因组百科全书(KEGG)通路富集分析,用Bioinformatics绘制高级气泡图.最后,Cytoscape软件构建“药物活性成分-疾病靶点-通路”网络.结果网络通路图中核心活性成分是槲皮素和木犀草素,核心靶点是PTGS2、RELA、TNF,关键通路是PI3K-Akt通路、IL-17通路、AGE-RAGE通路、NF-κB通路等.分子对接验证2个核心成分和3个核心靶点结合良好.结论从网络药理学和分子对接的角度具体分析,证明“藿香-佩兰-大黄”角药治疗CRF的有效性,为临床和药物研发奠定基础.
Objective To explore the core components,core targets,key pathways and mecha-nism of action of the keratin Huoxiang-Pelan-Dahuang in the treatment of chronic renal failure(CRF)by using network pharmacology and molecular docking.Methods The TCMSP database was used to obtain and screen the active ingredients and targets of Huoxiang-Pelan-Dahuang.Disease targets were obtained through GenCards,DrugBank,and TTD databases.The Unipart data gene name was searched through the Uniprot database for intersecting targets of drug ac-tive ingredients and diseases and a Venn diagram was made.The String platform was used to analyze protein interactions.The target gene function enrichment(GO)analysis and the Kyoto Encyclopedia of Gene and Genome(KEGG)pathway enrichment analysis were performed in the Metascape database,and advanced bubble charts were drawn with Bioinformatics.Cyto-scape software constructs a network of active drug ingredients-disease targets-pathways.Re-sults The core active ingredients in the network were quercetin and luteolin.The core targets were PTGS2、RELA and TNF.KEGG involved typical PI3K-Akt、IL-17、AGE-RAGE、NF-κB signa-ling pathways.Molecular docking verified a good binding ability of the top three key targets to the core key compounds.Conclusion From the perspective of network pharmacology and molec-ular docking,this paper proves the effectiveness of Huoxiang-Pelan-Dahuang in the treatment of chronic renal failure,which lays a foundation for clinical and drug research and development.
作者
郭建仪
吕静
马铭悦
张春辉
庄晓岩
张忠胜
GUO Jianyi;LYU Jing;MA Mingyue;ZHANG Chunhui;ZHUANG Xiaoyan;ZHANG Zhongsheng(Liaoning University of Traditional Chinese Medicine,Shenyang 110847,China;The Affiliated Hospital of Liaoning University of Chinese Medicine,Shenyang 110032,China)
出处
《湖北民族大学学报（医学版）》
2021年第3期29-34,共6页
Journal of Hubei Minzu University(Medical Edition)
基金
国家自然科学基金项目(81673956)。
关键词
藿香
佩兰
大黄
角药
网络药理学
慢性肾衰竭
Huoxiang
Peilan
Dahuang
Angle medicines
Network pharmacology
Chronic renal failure
