摘要
目的:运用网络药理学研究和分子对接技术,探讨程氏萆薢分清饮治疗慢性前列腺炎(CP)的潜在机制。方法:借助TCMSP数据库筛选萆薢分清饮的活性成分及对应蛋白靶点,并利用Uniprot数据库确定基因靶点简称,通过Cytoscape3.7.2软件构建“中药-有效成分-靶点”作用网络。借助GeneCards和OMIM数据库筛选CP的疾病靶点,取交集后得到萆薢分清饮和CP的共同靶点,利用STRING数据库构建萆薢分清饮治疗慢性前列腺炎的蛋白互作网络(PPI)并进行拓扑分析。通过Metascape数据库进行GO功能富集分析和KEGG通路富集分析,最后进行分子对接验证。结果:筛选出萆薢分清饮有效成分150个,对应靶点122个,CP疾病靶点1067个,共同靶点基因117个,PPI网络分析表明萆薢分清饮治疗CP的关键靶点基因包括AKT1、TP53、IL6、MAPK8、MAPK1、VEGFA、TNF、JUN等。GO分析和KEGG分析表明核心靶点参与影响细胞代谢、凋亡,缓解疼痛等多种生物过程,作用于癌症、TNF、PI3K-Akt、HIF-1、细胞周期性代谢等多种信号通路。分子对接显示核心化合物与靶点具有良好的对接活性。结论:本研究从网络药理学和分子对接角度初步揭示萆薢分清饮治疗慢性前列腺炎涉及多靶点,多通路作用机制,预测了萆薢分清饮治疗慢性前列腺炎的潜在机制,为后续临床应用提供理论借鉴依据。
Objective To explore the potential mechanism of Bixie fenqing decoction in the treatment of chronic prostatitis(CP)by means of network pharmacology and molecular docking technology.Methods With the help of TCMSP database,we screened the active ingredients and protein targets of Bixie Fenqing decoction.Uniprot database was used to identify gene targets.A network of“Chinese Herbal Medicine-Effective Components-Targets”was constructed with Cytoscape 3.7.2 software.With the help of GeneCards and OMIM database,we screened the disease targets of CP,obtained the common targets of Beixie Fenqing decoction and CP and constructed a protein interaction(PPI)network with STRING database for the treatment of chronic prostatitis.Metascape database was used for GO functional enrichment analysis and KEGG pathway enrichment analysis,and finally molecular docking verification was carried out.Results Selected Bixie distinguish drink 150 effective ingredients,and the corresponding target 122,CP disease targets for 1067,117 common target gene,PPI network analysis showed that Bixie distinguish drink key targets for the treatment of CP gene AKT1,TP53,IL6,MAPK8,MAPK1,VEGFA,TNF,JUN etc.GO analysis and KEGG analysis showed that core targets are involved in various biological processes such as cell metabolism,apoptosis and pain relief and act on multiple signaling pathways,such as cancer,TNF,PI3K-Akt,HIF-1 and cell cycle metabolism.Molecular docking shows that the core compound has good docking activity with the target.Conclusion This study preliminarily revealed the multi-target and multi-pathway mechanisms of Beixie Fenqing decoction in the treatment of chronic prostatitis from the perspective of online pharmacology and molecular docking,thus predicting the potential mechanisms of Beixie Fenqing decoction in the treatment of chronic prostatitis and providing theoretical reference for subsequent clinical application.
作者
张晨
骆睿翔
赵通
刘利红
息金波
廖晓星
赵盟杰
李海斌
刘冬
ZHANG Chen;LUO Rui-xiang;ZHAO Tong(Beijing University of Chinese Medicine,Beijing(100029),China)
出处
《中国中西医结合外科杂志》
CAS
2022年第1期68-78,共11页
Chinese Journal of Surgery of Integrated Traditional and Western Medicine
基金
北京中医药大学新教师启动基金项目(2018-JYB22-XJSJJ035)。
关键词
慢性前列腺炎
萆薢分清饮
网络药理学
分子对接
作用机制
Chronic prostatitis
Bixie Fenqing decoction
network pharmacology
molecular docking
mechanism of action
作者简介
通信作者:刘冬,E-mail:1185605986@qq.com。
