摘要
目的 基于网络药理学及分子对接技术探究过敏煎对特应性皮炎(AD)的作用机制.方法 通过TCMSP数据库检索获得过敏煎的有效成分及其对应靶标,使用OMIM、GeneCards、DrugBank数据库获取AD相关靶点,利用Cytoscape3.7.2软件构建中药成分靶点网络及STRING平台进行蛋白质相互作用网络分析;利用GO功能与KEGG信号通路数据库进行富集分析,构建活性成分-靶点-通路网络,并利用AutoDockVina软件进行分子对接.结果 过敏煎与AD共同靶点有123个;GO功能富集分析涉及生物过程641个条目、细胞组分68个条目和分子功能129个条目;KEGG信号通路富集分析筛选出MAPK、NF-κB、TNF-α、JAK-STAT和PI3K-Akt等信号通路.分子对接结果显示过敏煎主要活性成分槲皮素和山柰酚与FOS、TNF、TGFB1、HIF-1A、IL-1A具有较高的亲和力.结论 过敏煎可从多靶点、多通路治疗AD,为进一步基础实验研究提供理论依据.
Abstract
Objective To explore the mechanism of Guominjian on atopic dermatitis(AD)based on net-work pharmacology and molecular docking techniques.Methods The active ingredients and corresponding targets of Guominjian were retrieved from TCMSP database,and AD disease related targets were obtained from OMIM,GeneCards and DrugBank database.Cytoscape3.7.2 software was used to construct the Chinese medicine component target network and STRING platform for protein interaction network analysis.GO func-tion and KEGG signal pathway database were used for enrichment analysis,active ingredient-target-pathway network was constructed,and molecular docking was performed with AutoDockVina software.Results There were 123 common targets of Guominjian and AD.GO functional enrichment analysis involved 641 items of bi-ological processes,68 items of cell components and 129 items of molecular functions.The signaling pathways including MAPK,NF-κB,TNF-α,JAK-STAT and PI3K-Akt,etc.were selected by enrichment analysis of KEGG signaling pathways.The results of molecular docking showed that quercetin and kaempferol had high affinity with FOS,TNF,TGFB1,HIF-1A and IL 1 A.Conclusion Guominjian can treat AD from multi-target and multi-pathway,which providing theoretical basis for further basic experimental research.
基金项目
国家自然科学基金项目(82160782)
国家自然科学基金地区基金项目(81760741)
云南省科技厅中医药基础研究联合专项重点项目(202301AZ070001-006)
云南省科技厅中医药基础研究联合专项面上项目(202101AZ070001-187)
云南省科技厅中医药基础研究联合专项面上项目(202301AZ070001-060)
国家科技期刊平台
NSTL
万方数据