基于网络药理学和分子对接的郁金止痛的作用机制研究  

Mechanism of analgesic action of Curcuma based on network pharmacology and molecular docking

作　　者：刘雨桐 龚又明 LIU Yutong;GONG Youming(Department of Pharmacy,The Second Affiliated Hospital of Guangzhou University of Chinese Medicine,Guangzhou,Guangdong 510000,China)

机构地区：[1]广州中医药大学第二附属医院药学部,广东广州510000

出　　处：《医药前沿》2024年第36期18-23,29,共7页Journal of Frontiers of Medicine

摘　　要：目的:基于网络药理学和分子对接探究郁金止痛的作用机制。方法:通过TCMSP、BATMAN-TCM数据库获取郁金活性成分、作用靶点,使用GeneCards和OMIM数据库获得疼痛的靶点,并筛选疼痛相关基因与郁金活性成分的共同作用靶点;之后进行蛋白质-蛋白质相互作用(PPI)网络分析,构建PPI网络,预测关键靶点蛋白;然后进行基因本体(GO)和京都基因与基因组百科全书(KEGG)通路富集分析,预测其作用机制;最后通过AutoDock Vina1.1.2对活性成分和关键靶点进行验证。结果:通过数据库得到59个郁金活性成分,活性成分对应靶基因650个,疼痛疾病相关基因5276个,药物与疾病共有靶点520个,核心成分为姜黄素、槲皮素、β-谷甾醇、(E,Z)-金合欢醇和油酸。GO分析得到1266条基因功能,KEGG通路富集分析确定了203条相关通路。分子对接结果表明β-谷甾醇、姜黄素、槲皮素与白细胞介素-6(IL-6)、肿瘤坏死因子(TNF)、AKT1靶点具有较好的结合。结论:郁金可能通过IL-6、TNF、STAT3、AKT1等多个靶点,作用于基因表达正调控、信号转导等生物学过程,通过PI3K-Akt、JAK/STAT等经典疼痛相关信号通路镇痛。Objective To explore the mechanism of action of Curcuma in pain relief based on network pharmacology and molecular docking.Methods The active ingredients and action targets of Curcuma were obtained from TCMSP and BATMAN-TCM databases.The pain targets were obtained from GeneCards and OMIM databases,and the joint action targets of pain related genes and active ingredients of Curcuma were screened.Then the protein-protein interaction(PPI)network was analyzed,the PPI network was constructed,and the key target proteins were predicted.Then the gene ontology(GO)and the kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis were carried out to predict the mechanism of action.Finally,the active ingredients and key targets were verified by AutoDock Vina 1.1.2.Results Through the database,59 active components of Curcuma,650 target genes,5276 pain disease-related genes,and 520 drug and disease targets were obtained.The core components were curcumin,quercetin,β-sitosterol,(E,Z)-farnesol and oleic acid.1266 gene functions were identified by GO analysis,and 203 related pathways were identified by KEGG pathway enrichment analysis.Molecular docking results showed thatβ-sitosterol,curcumin and quercetin had good binding with interleukin-6(IL-6),tumor necrosis factor(TNF)and AKT1 targets.Conclusions Curcuma may regulate biological processes such as positive regulation of gene expression and signal transduction through multiple targets such as IL-6,TNF,STAT3 and AKT1,and relieve pain through classic pain related pathways such as PI3K Akt signaling pathway and JAK/STAT signaling pathway.

关 键 词：郁金 疼痛 网络药理学 分子对接 

分 类 号：R96[医药卫生—药理学]