基于网络药理学和分子对接探讨青龙衣治疗白癜风的物质基础及作用机制

A Network Pharmacology and Molecular Docking Technology Approach to Uncover the Potential Active Ingredients and Mechanism of Qinglongyi for Treatment of Vitiligo

目的:通过网络药理学及分子对接的方法筛选、验证青龙衣治疗白癜风的关键活性成分、关键作用靶点,探索其可能的作用机制。方法:利用CNKI、Pubmed数据库构建青龙衣化合物成分库,并采用Swiss数据库筛选其作用靶点。通过TTD、Genecards、OMIM数据库筛选白癜风对应靶点;STRING数据库构建蛋白互作网络,并采用Cytoscape软件绘制"关键成分-关键靶点"相互作用网络。利用DAVID数据库对靶蛋白进行GO富集分析。利用分子对接技术对关键活性成分-关键靶点进行验证。结果:得到21个关键活性成分及27个关键靶点。对与白癫风密切相关的6个关键活性成分及6个关键靶点进行分子对接验证,结果表明1,3-二羟基-2-甲氧基蒽醌和1,3-二羟基蒽醌可能作用于ESR1和Bcl2靶点;1-甲基-3,8-二羟基-6-甲氧基蒽醌可能作用于ESR1靶点;2,3-二甲基-5-羟基-1,4-萘醌可能作用于MAOA靶点;2,3-二氢-5-羟基-1,4-萘醌可能作用于PTPN22靶点;胡桃醌可能作用于MAOA和BCL2靶点。结论:初步阐明了青龙衣治疗白癜风的物质基础及作用靶点,为开发治疗白癜风的药物提供了思路与参考。

Objective:Explore the potential active ingredients and molecular mechanism of Qinglongyi in the treatment of vitiligo.Methods:Collect Compounds isolated from Qinglongyi based on CNKI and Pubmed Database,and supplemented by Swiss Target Predicition database.TTD,Genecards and OMIM databases were adopted to screen therapeutic targets of vitiligo.STRING database and Cytoscape software was used to construct the network of the protein interaction and“key active ingredient-key target”.GO biological function analysis and was carried out using DAVID database.Molecular docking technology was used to verify“key active ingredient-key target”.Results:21 key active ingredients and 27 key targets were obtained.Furthermore,6 key active components and 6 key targets closely related to vitiligo were verified by molecular docking technology.The results showed that 1,3-dihydroxy-2-methoxyanthraquinone and 1,3-dihydroxyanthraquinone may act on ESR1 and BCL2 targets;1-methyl-3,8-dihydroxy-6-methoxyanthraquinone may play a role in ESR1 targets;2,3-dimethyl-5-hydroxy-1,4-naphthoquinone may have great effects on MAOA targets;2,3-dihydro-5-hydroxy-1,4-naphthoquinone may exert a enormous function on PTPN22 targets;juglone may act on MAOA and BCL2 targets.Conclusion:A preliminary explanation is made on the basis and mechanism of action of Qinglongyi in treating vitiligo,which provides the basis for the follow-up experimental research.