基于网络药理学和分子对接技术探究左卡尼汀治疗附睾炎的作用机制

Exploring the mechanism of levocarnitine in the treatment of epididymitis based on network pharmacology and molecular docking technology

目的:基于网络药理学及实验研究探究左卡尼汀治疗附睾炎的潜在作用机制。方法:通过多个数据库联用检索出附睾炎与左卡尼汀相关的靶蛋白,在Venny软件获得两者的共同靶点。应用STRING数据库获得蛋白-蛋白之间的相互关系。利用Cytoscape软件进行可视化,拓扑分析后筛选出关键靶点。使用DAVID数据库进行GO与KEGG通路富集分析。使用Autodock Vina进行分子对接。结果:共获得药物靶点130个,疾病靶点2 151个,共同靶点47个。PPI网络分析得到左卡尼汀治疗附睾炎的核心靶点包括AKT1、HSP90AA1、ALB、CASP3、GSK3B和GSR等。KEGG通路分析提示代谢途径、脂质与动脉粥样硬化、癌症途径、流体剪切应力与动脉粥样硬化、麻疹、化学致癌物质-活性氧物质、嘌呤代谢、P13K-Akt等信号通路可能与左卡尼汀治疗附睾炎的机制有关。结论:本研究通过网络药理学揭示了左卡尼汀可能作用于AKT1、HSP90AA1、ALB、CASP3、GSK3B、GSR等靶点调节多条信号通路,从而可能发挥对附睾炎的治疗效果。

Objective:To explore the potential mechanism of action of levocarnitine in the treatment of epididymitis based on network pharmacology and experimental research.Methods:The target proteins related to epididymitis and levocarnitine were retrieved through multiple databases,and the common targets were obtained using Venny software.The protein-protein interactions were obtained using the STRING database.Cytoscape software was used for visualization,and key targets were selected after topological analysis.GO and KEGG pathway enrichment analysis was performed using the DAVID database.Molecular docking was performed using Autodock Vina.Results:A total of 130 drug targets and 2151 disease targets were obtained,with 47 common targets.Protein-protein interaction network analysis identified core targets of levocarnitine in the treatment of epididymitis,including AKT1,HSP90AA1,ALB,CASP3,GSK3B,and GSR.KEGG pathway analysis suggested that metabolic pathways,lipid metabolism and atherosclerosis,cancer pathways,fluid shear stress and atherosclerosis,measles,chemical carcinogens-reactive oxygen species,purine metabolism,PI3K-Akt,and other signaling pathways may be associated with the mechanism of levocarnitine in the treatment of epididymitis.Conclusion:This study revealed through network pharmacology that levocarnitine may act on multiple signaling pathways by targeting AKT1,HSP90AA1,ALB,CASP3,GSK3B,GSR,etc.,thereby potentially exerting therapeutic effects on epididymitis.