摘要
目的探索仙茅-淫羊藿药对治疗勃起功能障碍(ED)的物质基础与分子机制.方法利用TCMSP数据库检索仙茅-淫羊藿化学成分,通过Swiss Target Prediction平台预测靶点.通过GeneCards、OMIM、DrugBank数据库挖掘调治ED的潜在靶点,并与药对靶点取交集获得共同靶点.基于Cytoscape软件和STRING数据库构建药对-活性成分-疾病-靶点网络图及PPI网络图.通过Metascape数据库对共同靶点进行富集分析,选取关键靶点蛋白与关键活性成分通过Schrodinger Maestro软件进行分子对接,并用Pymol2.1进行可视化.结果仙茅-淫羊藿药对中DFV、金圣草(黄)素、木犀草素、槲皮素等24种活性成分治疗ED的靶点主要涉及AKT1、VEGFA、TP53等.其潜在靶点主要富集在EGFR酪氨酸激酶抑制剂耐药性、PI3K-Akt、cAMP、5-羟色胺能突触、MAPK等161条信号通路.分子对接结果显示该药对的主要活性成分DFV、金圣草(黄)素、C-Homoerythrinan,1,6-didehydro-3,15,16-trimethoxy-,(3.beta.)-、8-(3-methyl-but-2-enyl)-2-phenyl-chromone、木犀草素、槲皮素与AKT1、VEGFA、TP53均结合活性良好.结论仙茅-淫羊藿药对治疗ED具有多成分、多靶点、多通路的特点.
Objective Explore the material basis and molecular mechanism of Curculiginis Rhizome and Epimrdii Herba in the treatment of erectile dysfunction(ED).Methods The chemical components of Curculiginis Rhizome and Epimrdii Herba were retrieved from TCMSP database,and the targets were predicted by Swiss Target Prediction platform.Through the GeneCards,OMIM,DrugBank databases,potential targets for ED were mined,and common targets were obtained by intersecting with drug-to-target.Based on Cytoscape software and STRING database,the drug-active ingredient-disease-target network diagram and PPI network diagram were constructed.Enrichment analysis of the common targets was performed by Metascape database,and the key target proteins and key active ingredients were selected for molecular docking by Schrödinger Maestro software and visualized with Pymol2.1.Results There were 24 active ingredients in the Curculiginis Rhizome and Epimrdii Herba,including DFV,Chryseriol,luteolin,quercetin,etc.The targets of the herb pair mainly involved AKT1,VEGFA,TP53,etc.Its potential targets were mainly enriched in 161 signaling pathways,such as EGFR tyrosine kinase inhibitor resistance,PI3K-Akt signaling pathway,cAMP signaling pathway,Serotonergic synapse,MAPK signaling pathway and so on.The results of molecular docking showed that the main active ingredients of the herb pair,such as DFV,Chryseriol,C-Homoerythrinan,1,6-didehydro-3,15,16-trimethoxy-,(3.beta.)-,8-(3-methylbut-2-enyl)-2-phenyl-chromone,luteolin,quercetin,had good binding activity with AKT1,VEGFA,TP53.Conclusion Curculiginis Rhizome and Epimrdii Herba have the characteristics of multi-component,multi-target and multi-pathway for the treatment of ED.
作者
张凤
张静益
杨薆黎
阳方
俞旭君
Zhang Feng;Zhang Jingyi;Yang Aili;Yang Fang;Yu Xujun(TCM Regulating Metabolic Diseases Key Laboratory of Sichuan Province,Hospital of Chengdu University of Traditional Chinese Medicine;School of Medical and Life Sciences/Reproductive&Women-Children Hospiual,Chengdu University of Traditional Chinese Medicine)
出处
《中国男科学杂志》
CAS
CSCD
2022年第2期51-58,共8页
Chinese Journal of Andrology
基金
成都中医药大学杏林学者学科人才科研提升计划(QJJJ2021007)
成都中医药大学杏林学者学科人才科研提升计划部门专项(2020yky06、2020yky07)
关键词
仙茅
淫羊藿
勃起功能障碍
网络药理学
分子对接
Curculiginis Rhizome
Epimrdii Herba
erectile dysfunction
network pharmacology
molecular docking
