摘要
目的:基于网络药理学及分子对接探讨壮肝逐瘀煎治疗肝纤维化的潜在靶点和作用机制。方法:通过中药系统药理学数据库与分析平台、BATMAN-TCM数据库筛选出壮肝逐瘀煎的活性成分及其对应靶点。采用Disgenet、GeneCards及OMIM数据库预测肝纤维化相关靶点,聚焦共同靶标,得到壮肝逐瘀煎治疗肝纤维化的关键靶点,将获得的关键靶点导入STRING数据库进行分析,并构建蛋白质-蛋白质相互作用网络,通过Cytoscape 3.8.0软件可视化。通过Metascape数据库对关键靶点进行基因本体论(GO)功能及京都基因与基因组百科全书(KEGG)通路富集分析。利用AutoDock Vina软件进行分子对接验证,并用PyMOL软件对结果进行可视化处理。结果:网络药理学分析表明,壮肝逐瘀煎治疗肝纤维化的核心药物活性成分有槲皮素、木犀草素、维生素D_(3)、山柰酚、柚皮素、黄芩苷,核心靶点有白细胞介素(Interleukin,IL)-6、IL-1β、肿瘤坏死因子、丝氨酸/苏氨酸蛋白激酶1、表皮生长因子受体,主要通过磷脂酰肌醇3激酶-蛋白激酶B、缺氧诱导因子-1、IL-17等信号通路作用于肝纤维化。分子对接验证结果提示,核心靶点与核心药物活性成分具有较强的结合力。结论:本研究初步揭示了壮肝逐瘀煎治疗肝纤维化的有效成分和可能的作用机制,为深入研究壮肝逐瘀煎的药效物质基础、作用机制及临床应用提供了科学参考。
Objective:Based on network pharmacology and molecular docking,the potential targets and action mechanism Oof the Zhuanggan Zhuyu decoction(壮肝逐瘀煎)in the treatment of hepatic fibrosis was explored in this study.Methods:The active ingredients of the Zhuanggan Zhuyu decoction and their corresponding targets were screened through TCMSP and BATMAN-TCM databases.Through Disgenet,GeneCards,and OMIM databases,hepatic fibrosis related targets were predicted to obtain key targets of the Zhuanggan Zhuyu decoction in the treatment of hepatic fibrosis focusing on common targets.The obtained key targets were imported into the STRING database for analysis to construct a protein-protein interaction network,visualizing by Cytoscape 3.8.0 software.The GO function analysis and KEGG pathway enrichment analysis were performed on key targets by the Metascape database.AutoDock Vina software was used for molecular docking verification,and the results were visualized by PyMOL software.Results:The network pharmacology analysis showed that the core active ingredients of the Zhuanggan Zhuyu decoction in the treatment of hepatic fibrosis included quercetin,luteolin,vitamin D_(3),kaempferol,naringenin,and baicalin.The core targets included IL-6,IL-1β,TNF,AKT1,and EGFR,which mainly acted on hepatic fibrosis through PI3K-Akt,HIF-1,IL-17 and other signaling pathways.The molecular docking verification results suggested that the core targets had a strong affinity with the active ingredients of the core medicines.Conclusion:The results preliminarily reveal the effective ingredients and possible action mechanisms of the Zhuanggan Zhuyu decoction in the treatment of hepatic fibrosis,and provides scientific references for in-depth research on the pharmacological substance basis,action mechanism,and clinical application of the prescription.
出处
《中医临床研究》
2024年第31期19-26,共8页
Clinical Journal Of Chinese Medicine
基金
国家自然科学基金项目(81960910)
2023年广西中医药多学科交叉创新团队项目(GZKJ2311)
广西中医药重点学科中医肝胆病学学科项目(GZXK-Z-20-06)。
关键词
壮肝逐瘀煎
肝纤维化
网络药理学
分子对接
The Zhuanggan Zhuyu decoction
Hepatic fibrosis
Network pharmacology
Molecular docking
