摘要
目的 为了研发一种适用于皮肤的中药复方药物,本研究运用网络药理学和分子对接技术,旨在深入探讨中药复方解毒消癥饮改良方(MJXY)在抗炎作用中的机制.方法 通过数据库收集组方活性成分,并利用Uniprot数据库查询靶点蛋白对应基因.收集炎症相关的靶点作为候选基因,Cytoscape软件构建网络图,STRING数据库获取候选靶点基因蛋白相互作用网络,分析出核心靶点基因并进行基因本体(GO)功能富集与京都基因与基因组百科全书(KEGG)通路分析;采用分子对接软件进行对接验证成分与靶点的亲和力.结果 收集285个成分对应靶点以及1522个炎症相关靶点,筛选后得到候选靶点141个;发现涉及细胞迁移、信号受体活性、癌症通路、炎症因子通路等方面.并验证MJXY核心成分与炎症关键靶点具有良好的亲和力.结论 本研究表明其潜在的抗炎作用机制可能涉及调控免疫炎症、细胞转录、增殖与凋亡等过程.作用机制具有多化合物、多靶点、多途径的特点,为进一步研究炎症治疗提供了新的方向与思路.
Abstract
Objective In order to develop a compound Chinese medicine suitable for the skin,this study used network pharmacology and molecular docking technology,aiming to deeply explore the mechanism of the Chinese medicine compound"modified Jiedu Xiaozheng Yin(MJXY)"in anti-inflammatory.Methods The active ingredients of the prescription were collected through the databases,and the corresponding genes of the target protein were queried by Uniprot database.The inflammation-related targets were collected as candidate genes,the network diagram was constructed by Cytoscape software,and the protein-gene interaction network of candidate targets was obtained by STRING database,the core target genes were analyzed,and the gene ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analysis were carried out.Molecular docking software was used to verify the affinity between ingredients and targets.Results 285 targets corresponding to the ingredients and 1522 inflammation-related targets were collected,and 141 candidate targets were obtained after screening.It was found that cell migration,signal receptor activity,cancer pathway,inflammatory factor pathway and so on were involved.It was verified that the core ingredients of MJXY had good affinity with the key targets of inflammation.Conclusion This paper indicates that the potential anti-inflammatory mechanism of MJXY may involve regulating immune inflammation,cell transcription,proliferation and apoptosis.The mechanism of action has the characteristics of multi-compound,multi-target and multi-pathway,which provides a new direction and idea for further research on inflammatory treatment.
维普
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