摘要
目的:基于网络药理学和分子对接的方法,预测龙胆治疗非酒精性脂肪性肝病(NAFLD)的潜在机制。方法:通过TCMSP数据库筛选龙胆的有效成分,并通过文献检索进行补充;通过SwissTargetPrediction数据库预测有效成分的靶点,通过GeneCards数据库获得疾病的靶点;应用Venny 2.1.0获取有效成分和疾病的共同靶点;将共同靶点导入String数据库获得蛋白互作(PPI)网络信息,之后应用Cytoscape 3.7.2软件绘制PPI网络图;通过David数据库进行GO分析和KEGG分析;使用Discovery studio 2020 client对核心靶点和有效成分进行分子对接。结果:获得龙胆有效成分17个,共同靶点111个,蛋白互作分析提示TNF、AKT1、PPARG、CASP3等靶点的度值较大。GO分析得到567条生物途径,KEGG分析得到116条信号通路。分子对接显示山柰酚(Kaempferol)、1,3,7-三羟基-9H-氧杂蒽-9-酮(Gentisein)和龙胆根素(Gentisin)与关键靶点对接较好。结论:龙胆可能通过调控炎症、胰岛素抵抗、细胞凋亡等途径起到治疗NAFLD的作用,山柰酚、1,3,7-三羟基-9H-氧杂蒽-9-酮、龙胆根素可能起到较大作用。
Objective:Based on network pharmacology and molecular docking methods, the study was performed to predict the potential mechanism of Longdan in the treatment of non-alcoholic fatty liver disease(NAFLD).Methods:The active components contained in Longdan were obtained through TCMSP database and literature searching;Their targets of active components were predicted through Swiss TargetPrediction database and the targets of disease were obtained through GeneCards database;The common targets of the active components and disease were obtained in the Venny 2.1.0;The targets were imported into String database to generate protein-protein interaction(PPI) network information, then the PPI diagram was constructed using Cytoscape 3.7.2 software.The GO analysis and KEGG analysis were carried out through David database.Molecular docking simulation between the core targets and active components was performed in Discovery studio 2020 client.Results:17 active ingredients and 111 common targets were obtained.Protein-protein interaction analysis indicated that TNF,AKT1,PPARG and CASP3 had higher degree value.567 biological pathways and 116 signal pathways were obtained through GO and KEGG analysis.The molecular docking results showed that kaempferol, gentisein and gentisin could bind to the core targets better.Conclusion:Longdan may play a role in the treatment of NAFLD by regulating inflammation, insulin resistance, cell apoptosis, etc.Kaempferol, gentisein, and gentisin may contribute to this.
作者
许仕林
陈聪
张兵
王廷春
段小群
Xu Shilin;Chen Cong;Zhang Bing;Wang Tingchun;Duan Xiaoqun(College of Pharmacy,Guilin Medical University,Guilin 541199,China;Boji Medical Technology Co.,Ltd,Guangzhou 510640,China)
出处
《亚太传统医药》
2023年第2期159-166,共8页
Asia-Pacific Traditional Medicine
基金
广西壮族自治区八桂学者专项资金(桂财教函[2017]43号)。
