基于网络药理学与分子对接技术探讨青蛇方外用治疗湿疹的作用机制  

Mechanism of action of the external application of Qingshe prescription in treatment of eczema:A study based on network pharmacology and molecular docking

作　　者：王家辉 王军文[1] 彭湘宁 严伊宁 WANG Jiahui;WANG Junwen;PENG Xiangning;YAN Yining(The Second Affiliated Hospital of Hunan University of Chinese Medicine,Changsha 410005,Hunan,China)

机构地区：[1]湖南中医药大学第二附属医院,湖南长沙410005

出　　处：《湖南中医杂志》2024年第2期189-195,共7页Hunan Journal of Traditional Chinese Medicine

摘　　要：目的:基于网络药理学与分子对接技术探讨青蛇方外用治疗湿疹的作用机制。方法:应用TCMSP和UniProt数据库平台查询青蛇方组方的有效活性成分及靶基因,与疾病靶基因取交集后构建蛋白质-蛋白质相互作用(PPI)网络;应用DAVID数据库,对潜在核心作用靶点基因进行基因本体(GO)功能、京都基因与基因组百科全书(KEGG)通路富集分析。利用分子对接原理论证青蛇方生物活性成分与核心靶点的分子结合能力。结果:筛选出青蛇方有效成分63种,作用靶点99个;主要有β-谷甾醇、2,4,7-三羟基-9,10-二氢菲、靛蓝素、豆甾醇、色氨酸等关键成分;转录因子AP-1(JUN)、肿瘤坏死因子(TNF)、原癌基因(RELA)、干扰素γ(IFNG)、转化生长因子-β1(TGF-β1)等核心基因。关键信号通路有癌症信号通路、恰加斯病通路、弓形体病通路、脂质和动脉粥样硬化通路等,分子对接结果显示活性成分与核心靶点基因结合能力较强。结论:青蛇方外用可以通过多种活性成分、多种通路有效抑制免疫炎症反应,促进免疫系统正常运行,从而达到治疗湿疹的目的。Objective:To investigate the mechanism of action of the external application of Qingshe prescription in the treatment of eczema based on network pharmacology and molecular docking.Methods:TCMSP and UniProt databases were used to obtain the active components and target genes of Qingshe prescription,which was intersected with the target genes of the disease to construct a protein-protein interaction network.DAVID database was used to perform the gene ontology functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis of the core action target genes.Molecular docking was used to investigate the molecular binding ability between the bioactive components of Qingshe prescription and the core targets.Results:A total of 62 effective constituents and 99 action targets were obtained for Qingshe prescription.The key constituents included beta-sitosterol,2,4,7-trihydroxy-9,10-dihydrophenanthrene,indigotine,stigmasterol,and tryptophan,and the core genes included the transcription factor AP-1,tumor necrosis factor,the proto-oncogene RELA,interferon-γ,and transforming growth factor-beta 1.The key signaling pathways included the cancer signaling pathway,the Chagas disease pathway,the toxoplasmosis pathway,and the lipid and atherosclerosis pathway,and molecular docking showed a relatively strong binding ability between the active components and the core targets.Conclusion:The external application of Qingshe prescription can effectively inhibit immune inflammatory response,promote the normal function of immune system,and exert a therapeutic effect on eczema through various active components and pathways.

关 键 词：湿疹 青蛇方 作用机制 网络药理学 分子对接 

分 类 号：R285.5[医药卫生—中药学]