基于网络药理学和分子对接技术研究七白膏治疗晒斑的分子机制  

Molecular mechanism of Qibai ointment in the treatment of aestates using pharmacology network and molecular docking

作　　者：梁田野 商磊 张大军[1] 林琳[1] 刘晓畅 Liang Tianye;Shang Lei;Zhang Dajun;Lin Lin;Liu Xiaochang(School of Pharmacy,Shenyang Medical College,Shenyang 110001,China)

机构地区：[1]沈阳医学院药学院,沈阳110001

出　　处：《保健医学研究与实践》2021年第5期56-62,共7页Health Medicine Research and Practice

基　　金：国家自然科学基金青年项目(No.82003696);佛山市中医院登峰计划(No.202000192);辽宁省自然科学基金计划重点项目(No.20180530021);沈阳医学院科学研究基金(No.20191023);沈阳医学院大学生课题(No.20189014)。

摘　　要：目的探讨七白膏中治疗晒斑的关键化学成分及其分子机制。方法通过中药系统药理学数据库与分析平台筛选出潜在的透皮吸收效果较好且药效较高的有效成分及其靶点信息;通过Genecards数据库和DrugBank数据库筛选出晒斑的靶点基因,映射出与药物的共同靶点;应用String数据库分析共同靶点蛋白间相互作用,并应用Metascape数据库进行GO和KEGG富集分析寻找其可能的作用通路;最后使用分子对接技术验证关键活性成分与靶点之间的作用。结果七白膏中潜在能够经皮吸收的化学成分共有12种,其作用靶点与晒斑相关的共有45个,其中IL6、PTGS2、TNF、AKT1、JUN等为七白膏治疗晒斑的核心基因,对应的关键化学成分为槲皮素、山奈酚、儿茶素等。富集分析结果显示IL-17信号通路可能是七白膏治疗晒斑的关键通路。分子对接结果表明,关键化学成分与晒斑靶点具有较好的结合作用。结论七白膏可借助槲皮素、山奈酚、儿茶素等有效成分通过多个生物过程作用于IL-17信号通路上,从而治疗晒斑及预防晒斑的形成。Objective To explore the active molecules in Qibai ointment and their mechanism in the treatment of aestates.Methods Potential active molecules was screened out using Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform.The targets related to aestates was explored in Genecards database.Then,the network of active molecules and targets of aestates was pictured.String database platform was used to calculate PPI core genes.Finally,Metascape database was using to perform GO enrichment analysis and KEGG enrichment analysis.Results There were 12 potential active molecules in Qibai ointment and 45 genes related to aestates,including IL6,PTGS2,TNF,AKT1,JUN and so on.quercetin,kaempferol,(+)-catechin were key active substances.The results of enrichment analysis showed that IL-17 signaling pathway was the possible key pathway of Qibai ointment in the treating aestates.The results of molecular docking indicated that the molecular interaction between key active substances and targets was strong.Conclusion Quercetin,kaempferol,(+)-catechin in Qibai ointment can treat aestates through IL-17 signaling pathway via many biological processes.

关 键 词：七白膏 晒斑 网络药理学 分子对接 

分 类 号：R966[医药卫生—药理学]