基于网络药理学及分子对接探讨前列舒通胶囊治疗慢性前列腺炎的分子机制

Mechanism of Qianlie Shutong Capsule in the Treatment of Chronic Prostatitis Based on Network Pharmacology and Molecular Docking

目的基于网络药理学及分子对接技术探讨前列舒通胶囊治疗慢性前列腺炎(CP)的分子机制。方法通过查询TCMSP、BATMAN-TCM、Swiss数据库获取前列舒通胶囊的成分及作用靶点,通过Genecards、OMIM、DisGeNET数据库获取治疗CP的作用靶点,利用R软件获取药物和疾病共有靶点基因,利用String平台对共有基因构建蛋白相互作用(PPI)网络,利用R软件对共有基因进行GO及KEGG富集分析。利用Cytoscape软件构建"药物—成分—靶点—通路"网络图。利用PyMoL及AutoDock Vina软件进行分子对接。根据预测结果绘制前列舒通胶囊治疗CP的作用机制图。结果筛选后得到前列舒通胶囊有效成分186个,垂钓靶点277个,作用于CP的有效成分133个,靶点108个。与调节氧化应激反应、凋亡信号通路、脂多糖、活性氧代谢、细菌原始分子等相关,涉及NF-κB、IL-17、PI3K-Akt、MAPK等信号通路。分子对接表明靶标蛋白与药物主要活性成分结合性较好。结论NF-κB、IL-17、PI3K-Akt及MAPK信号通路可能是前列舒通胶囊治疗CP的主要作用通路。

Objective To explore the molecular mechanism of Qianlie Shutong Capsule(QLSTC)in the treatment of chronic prostatitis(CP)by network pharmacology and molecular docking.Methods The active components and targets of QLSTC were obtained from several databases,including TCMSP,BATMAN-TCM and Swiss.GeneCards,OMIM and DisGeNET databases were applied to screen the targets of CP.The common gene of QLSTC and CP were screened by R software.A protein protein interaction(PPI)network for common genes was constructed by String platform,Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses were carried out by R software.The"drug-ingredient-target-pathway"network was established to clarify the active compounds and potential targets by Cytoscape,and molecular docking was carried out with PyMoL and AutoDock Vina software to verify the effect of QLSTC for CP.Results Totally 186 active compounds and 277 disease-related targets of QLSTC were screened,133 components and 108 targets with high correlation with CP were observed,which were mainly involved in multiple biological processes including oxidative stress response,regulation of apoptosis signaling pathways,response to lipopolysaccharide,reactive oxygen species metabolism and response to bacterial primitive molecules.NF-κB,IL-17,PI3 K-Akt,and MAPK signaling pathways might be implicated in the principal mechanism of CP treatment with QLSTC.Molecular docking indicated that the target proteins had a great affinity with the main functional components of the drug.Conclusion NF-κB,IL-17,PI3 K-Akt and MAPK are likely to be the main target singnaling pathways of QLSTC for CP.