基于网络药理学和分子对接技术探讨徐福松教授水陆二仙丹治疗早泄的作用机制  

Action mechanism of Professor Xu Fusong’s Shuilu Erxian Dan in the treatment of premature ejaculation:An exploration based on network pharmacology and molecular docking technology

作　　者：张星 韩紫阳 颞盼 王恒 陈建淮 陈赟 ZHANG Xing;HAN Zi-yang;NIE Pan;WANG Heng;CHEN Jian-huai;CHEN Yun(Department of Andrology,The Affiliated Hospital of Nanjing University of Chinese Medicine/Jiangsu Provincial Hospital of Chinese Medicine,Nanjing,Jiangsu 210000)

机构地区：[1]南京中医药大学附属医院/江苏省中医院男科,江苏南京210000

出　　处：《中华男科学杂志》2022年第2期149-156,共8页National Journal of Andrology

基　　金：国家自然科学基金面上项目(81701433)。

摘　　要：目的:基于网络药理学分析水陆二仙丹治疗早泄的潜在作用机制。方法:通过TCMSP数据库查询水陆二仙丹的核心药物芡实、金樱子的主要化学成分;设定口服生物利用度、类药性为筛选参数,寻找活性成分;通过DisGeNET、GeneCards、OMIM和TTD等数据库查找早泄相关疾病靶点;利用网站Venny2.1.0构建韦恩图筛选药对、疾病的共同的靶点,通过软件Cytoscape构建药物-活性成分-靶点-疾病网络图;利用STRING平台构建PPI网络图;运用网站Metascape对共同靶点进行GO和KEGG分析;最后,利用核心基因的蛋白受体和小分子配体进行分子对接并用Pymol进行可视化。结果:共筛选出药对7种成分和171个预测靶点;早泄疾病靶点1918个;韦恩图得共同靶点113个;GO结果分析显示BP显著富集于对有毒物质的反应,对无机物的反应等;CC显著富集于膜筏,质膜蛋白复合体等;MF显著富集于转录因子结合,激酶结合。KEGG分析结果显示通路富集于TNF signaling pathway,JAK-STAT signaling pathway,Cocaine addiction等。分子对接结果显示核心基因与成份有较好的结合能。结论:网络药理学研究揭示了水陆二仙丹药对治疗早泄的潜在机制,为后期动物、细胞验证水陆二仙丹药治疗早泄的有效性奠定了理论基础。Objective:To analyze the potential action mechanism of Shuilu Erxian Dan in the treatment of premature ejaculation based on network pharmacology.Methods:The TCMSP database was searched for the main chemical constituents of Euryale and golden cherry,the core components of Shuilu Erxian Dan.Oral bioavailability and medicinal properties were set as the parameters for screening active components,premature ejaculation-related disease targets retrieved from the DisGeNET,GeneCards,OMIM and TTD databases,the common targets of drug pairs and diseases identified with the Wayne diagram,and a drug-active ingredient-target-disease network map constructed with the software Cytoscape.A PPI network map designed through the STRING platform,the website Metascape used for GO and KEGG analyses of the common targets,and the protein receptors and small molecular ligands of the core genes employed for molecular docking and PyMOL visualization.Results:A total of 7 chemical constituents and 171 predictive targets,1918 premature ejaculation targets and 113 common targets were identified.GO analysis showed significant enrichment of BP in response to toxic substances and inorganic substances,CC in membrane raft and plasma membrane protein complex,and MF in transcription factor binding and kinase binding.KEGG analysis manifested markedly enriched TNF signaling pathway,JAK-STAT signaling pathway and Cocaine addiction.The results of molecular docking exhibited a good binding energy between the core gene and the component.Conclusion:Network pharmacology has revealed the potential action mechanism of Shuilu Erxian Dan in the treatment of premature ejaculation,which has paved the theoretical ground for verification of the effectiveness of Shuilu Erxian Dan in the treatment of premature ejaculation via animals and cells.

关 键 词：网络药理学 水陆二仙丹 早泄 分子对接 

分 类 号：R698.3[医药卫生—泌尿科学] R92[医药卫生—外科学]