基于网络药理学及分子对接探讨青黛治疗湿疹作用机制  

Mechanism of Qingdai in treating eczema based on network pharmacology and molecular docking

作　　者：黄瑞音 蔡玲玲[1] 李元文[1] HUANG Ruiyin;CAI Lingling;LI Yuanwen(Dongfang Hospital,Beijing University of Chinese Medicine,Beijing 100078,China)

机构地区：[1]北京中医药大学东方医院皮肤性病科,100078

出　　处：《环球中医药》2024年第12期2488-2494,共7页Global Traditional Chinese Medicine

基　　金：北京市自然科学基金面上项目(7232295);北京中医药大学新教师启动基金(2024-JYB-XJSJJ028);中央高校基本科研业务费专项资金资助;北京“十四五”中医药重点专科(BJZKBC0015)。

摘　　要：目的基于网络药理学与分子对接技术探讨青黛外治湿疹作用机制。方法运用TCMSP数据库平台查询青黛的有效活性成分及靶基因,在GeneCards、TTD、OMIM数据库中搜索湿疹的疾病的相关靶点基因数据,将中药靶点与疾病靶点进行交集获得共同靶点,并基于String数据库对交集靶点进行蛋白交互分析,并导入Cytoscape软件开展可视化;利用David数据库对交集靶点进行GO和KEGG富集分析。利用AutoDockTools对关键活性成分及核心靶点进行分子对接。结果经筛选最终得到青黛主要活性成分9个,其中关键成分主要为靛玉红、β-谷甾醇;药物疾病共同靶点37个,关键核心靶点为TNF、PTGS2、PPARG、CASP3等;共获取GO富集317个,KEGG通路富集113个,其相关信号通路为IL-17信号通路、AGE-RAGE信号通路、TNF信号通路、Th17细胞分化信号通路;分子对接提示关键活性成分与靶点具有良好结合力。结论青黛外用可以通过多种活性成分、多通路有效抑制免疫炎症反应,达到治疗湿疹目的。Objective To explore the mechanism of external treatment of eczema with Qingdai based on network pharmacology and molecular docking technology.Methods TCMSP database platform was used to search for the effective active ingredients and target genes of Qingdai formula.Gene data related to eczema were searched in GeneCards,TTD,and OMIM databases.The intersection of traditional Chinese medicine targets and disease targets was obtained to find common targets.Protein interaction analysis was performed on the intersection targets based on the String database,and visualization was carried out by importing them into Cytoscape software;David database was used to search the intersecting targets by GO and KEGG enrichment analysis Use AutoDockTools for molecular docking of key active ingredients and core targets.Results After screening,9 main active ingredients of Qingdai were obtained,among which the key ingredients were Indirubin and Beta-sitosterol;There are 37 common targets for drug diseases,with key core targets including TNF、PTGS2、PPARG、CASP3.A total of 317 GO enriched cells and 113 KEGG enriched cells were obtained,with related signaling pathways including IL-17 signaling,AGE-RAGE signaling,TNF signaling and Th17 cell differentiation;Molecular docking suggests that key active ingredients have good binding affinity with the target.Conclusion Topical application of Qingdai can effectively inhibit immune inflammatory reactions through multiple active ingredients and pathways,achieving the goal of treating eczema.

关 键 词：湿疹 青黛 作用机制 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]