摘要
目的:基于网络药理学及分子对接技术探讨清热散结胶囊治疗慢性前列腺炎的潜在机制。方法:查阅文献及数据库筛选清热散结胶囊的活性成分,利用Swiss Target Prediction获取有效成分的相应蛋白靶标,并利用Uni Prot数据库确定基因靶点标准化名称,通过Cyto Scape 3.7.2软件构建“中药-有效成分-靶点”作用网络。借助Gene Cards、Drug Bank和Pharm GKB数据库筛选慢性前列腺炎的疾病靶点,与药物有效成分靶点取交集后得到清热散结胶囊与慢性前列腺炎的共同靶点,利用STRING数据库构建清热散结胶囊治疗慢性前列腺炎的蛋白质-蛋白质相互作用并利用Cytoscape过滤查找蛋白质-蛋白质相互作用网络核心。通过Metascape数据库对共同靶点进行基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析,利用Py MOL及Vina软件进行分子对接验证,最后根据预测结果绘制清热散结胶囊治疗慢性前列腺炎的作用机制图。结果:筛选得到清热散结胶囊有效成分12个,去重对应靶点237个,慢性前列腺炎疾病靶点4770个,共同靶点基因154个,蛋白质-蛋白质相互作用网络分析表明清热散结胶囊治疗慢性前列腺炎的关键靶点基因包括丝裂原活化蛋白激酶1(Mitogen-Activated Protein Kinase 1,MAPK1)、Janus激酶1(Janus Kinase 1,JAK1)、FYN癌基因相关SRC,FGR,YES(Oncogene Related to SRC,FGR,YES,FYN)、磷脂酰肌醇-3激酶调节亚基1(phosphoinositide-3-kinase regulatory subunit 1,PIK3R1)、肉瘤基因(Sarcoma,SRC)、MAPK14、PTK2蛋白酪氨酸激酶2(PTK2 Protein Tyrosine Kinase 2,PTK2)、JAK2、丝氨酸/苏氨酸蛋白激酶1(Akt Serine/Threonine Kinase1,AKT1)、信号转导因子和转录激活因子3(Signal Transducer and Activator of Transcription 3,STAT3)、磷脂酰肌醇-4,5-二磷酸3-激酶催化亚基α(Phosphatidylinositol-4,5-Bisphosphate 3-Kinase Catalytic Subunit Alpha,PIK3CA)等。GO分析和KEGG分析表明核心靶点参与
Objective:To explore the potential mechanism of the Qingre Sanjie capsules(清热散结胶囊)in treating chronic prostatitis(CP)based on network pharmacology and molecular docking technology.Methods:Review the literature and database to screen the active ingredients of the Qingre Sanjie capsules were reviewed.SwissTargetPrediction was used to obtain the corresponding protein target of the active component,then using the UniProt database to determine the standardized names of gene targets.O The network of TCM-active Ingredient-target by Cytoscape 3.7.2 software was constructed.Disease targets of CP were summarized by GeneCards,DrugBank and PharmGKB databases,intersectioning with the target of active ingredient to obtain the common target of the Qingre Sanjie capsules and CP.The protein protein interaction(PPI)network of the Qingre Sanjie capsules in treating chronic prostatitis was constructed by using STRING database and the core of PPI network using Cytoscape filter was searched.Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses were performed by Metascape database.Molecular docking was carried out with PyMOL and Vina software to verify the effect of the Qingre Sanjie capsules on CP.Results:Twelve effective components of the Qingre Sanjie capsules were screened,corresponding to 237 targets.There were 4770 disease targets in total,and 154 common targets were obtained by intersections with drug targets.PPI network analysis showed that the key target genes of the Qingre Sanjie capsules for CP treatment included MAPK1,JAK1,FYN,PIK3R1,SRC,MAPK14,PTK2,JAK2,AKT1,STAT3,PIK3CA,etc..GO analysis and KEGG analysis showed that core targets were involved in various biological processes such as cell metabolism,inflammation,immunity and oxidative stress response,acting on cancer,apoptosis,TNF,PI3K-Akt,HIF-1,FoxO and other signaling pathways.Molecular docking showed that the core compounds had good binding activity with the target.Conclusion:This study preliminarily revealed the potential mech
出处
《中医临床研究》
2024年第5期33-41,共9页
Clinical Journal Of Chinese Medicine
关键词
清热散结胶囊
网络药理学
分子对接
慢性前列腺炎
The Qingre Sanjie capsules
Network pharmacology
Molecular docking
Chronic prostatitis
