基于网络药理学和分子对接技术预测复方绞股蓝胶囊治疗口腔扁平苔藓的分子机制  

Mechanism of compound Jiaogulan capsule on the treatment of oral lichen planus based on network pharmacology and molecular docking

作　　者：李悦悦 章斌[1] 陈慧瑾[1] LI Yueyue;ZHANG Bin;CHEN Huijin(Department of Pharmacy,Shanghai Ninth People's Hospital Affiliated to School of Medicine,Shanghai Jiaotong University,Shanghai 200011,China)

机构地区：[1]上海交通大学医学院附属第九人民医院药剂科,上海200011

出　　处：《广东药科大学学报》2020年第4期530-536,共7页Journal of Guangdong Pharmaceutical University

基　　金：上海交通大学医学院附属第九人民医院种子基金(JYZZ063)。

摘　　要：目的运用网络药理学及分子对接方法研究复方绞股蓝胶囊治疗口腔扁平苔藓的物质基础与潜在的分子机制。方法从TCMSP数据库中得出复方绞股蓝胶囊治疗口腔扁平苔藓的作用靶标,对共有基因构建PPI网络。构建“疾病-活性成分-靶点网络”图,并通过基于R语言的clusterprofiler进行GO和KEGG通路富集分析。将筛选出的复方绞股蓝胶囊活性成分与主要靶点进行分子对接。结果从复方绞股蓝胶囊中筛选出15个活性成分,包括绞股蓝皂苷类成分、灯盏乙素、槲皮素和鼠李素等,这些活性成分可与口腔扁平苔藓相关的54个潜在靶点发生相互作用,可能通过调节内分泌抵抗、丝裂原活化蛋白激酶信号通路、低氧诱导因子1信号通路、细胞因子-细胞因子受体相互作用等信号通路来发挥治疗作用。结论应用网络药理学和分子对接方法可揭示复方绞股蓝胶囊治疗口腔扁平苔藓的潜在作用机制,为进一步深入研究提供了理论参考。Objective To explore the molecular mechanism of compound Jiaogulan capsule on the treatment of oral lichen planus(OLP)by using network pharmacology combined with molecular docking.Methods The traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP)was used to predict the active compounds and potential targets of compound Jiaogulan capsule,and the relevant targets of OLP were searched from GeneCards and online medelian inheritance in man(OMIM).Protein-protein interaction network was established by using the STRING database and Cytoscape software,and molecular docking was carried out by using Autodock vina.R language was used to perform gene ontology(GO)analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway analysis on the targets.Results Fifteen active components,including gypenosides,scutellarin,quercetin and rhamnetin,were screened from compound Jiaogulan capsule.These active components interacted with 54 potential targets related to OLP.Compound Jiaogulan capsule regulated endocrine resistance,mitogen activated protein kinase signaling,hypoxia inducible factor 1 signaling,and cytokine-cytokine receptor signaling.Conclusion Network pharmacology and molecular docking method can reveal the potential mechanism of compound Jiaogulan capsule for the treatment of OLP,providing theoretical reference for further in-depth research.

关 键 词：复方绞股蓝胶囊 口腔扁平苔藓 网络药理学 分子对接 

分 类 号：R96[医药卫生—药理学]