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基于网络药理学和分子对接技术探讨苦豆子治疗酒精性肝病的作用机制

The mechanism of Sophora alopecuroides L. in the treatment of alcoholic liver disease based on network pharmacology and molecular docking technology

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【作者】 张东赵愉涵刘泽楷安雅泽赵佳俊姚艳敏邬国栋

【Author】 ZHANG Dong;ZHAO Yuhan;LIU Zekai;AN Yaze;ZHAO Jiajun;YAO Yanmin;WU Guodong;School of Basic Medicine and Forensic Medicine, Baotou Medical College;School of Stomatology, Baotou Medical College;School of Clinical Medicine,Baotou Medical College;School of Pharmacy, Baotou Medical College;

【通讯作者】 邬国栋;

【机构】 包头医学院基础医学与法医学院包头医学院口腔医学院包头医学院临床学院包头医学院药学院

【摘要】 目的:基于网络药理学和分子对接技术探讨苦豆子(Sophora alopecuroides L.)治疗酒精性肝病(alcoholic liver disease, ALD)的活性成分和作用机制。方法:通过Herb平台筛选苦豆子中的活性成分,在SIB数据库中检索活性成分对应的靶点;在NCBI和GeneCards数据库获取酒精性肝病疾病靶点;利用绘图工具Venny 2.1进行交集比对获取共同靶点,在String平台进行蛋白质相互作用分析及可视化呈现,DAVID数据库进行GO功能和KEGG通路富集分析,最后应用AutoDock和PyMOL软件进行分子对接。结果:网络药理学筛选出8个活性成分、97个有效靶点,作用机制可能与癌症途径、脂质和动脉粥样硬化、T细胞受体信号通路和VEGF信号通路等有关,涉及的主要靶点有HSP90AA1、AKT1、FYN和AKT2等。分子对接结果显示槐果碱、槐胺碱和苦参碱与HSP90AA1、FYN和AKT1等相互结合力较好。结论:苦豆子中苦参碱、槐果碱和槐胺碱等多种成分通过多靶点、多通路交互作用,通过改善炎症反应或细胞凋亡等防治ALD。

【Abstract】 Objective:To investigate the active ingredients and mechanism of Sophora alopecuroides L. in the treatment of alcoholic liver disease(ALD) based on network pharmacology and molecular docking techniques. Methods: The active ingredients in Sophora alopecuroides L. were screened by Herb platform, and the corresponding targets of active ingredients were searched in SIB database. The targets of alcoholic liver disease were obtained from NCBI and GeneCards databases. The mapping tool Venny 2.1 was used for intersection comparison to obtain common targets. The protein interaction analysis and visual presentation were performed on the String platform. The DAVID database was used for GO function and KEGG pathway enrichment analysis. Finally, AutoDock and PyMOL software were used for molecular docking. Results: Eight active ingredients and 97 effective targets were identified by network pharmacology. The mechanism of action might be related to cancer pathway, lipid and atherosclerosis, T cell receptor signaling pathway and VEGF signaling pathway, and the main targets involved were HSP90AA1, AKT1, FYN and AKT2. Molecular docking results showed that matrine, sophocarpine and sophoramine had good binding force with HSP90AA1, FYN and AKT1. Conclusion: Matrine, sophocarpine and sophoramine in Sophora alopecuroides L. can ameliorate ALD by inhibiting inflammatory response or apoptosis through multi-target and multi-pathway interactions.

【基金】 内蒙古自治区自然科学基金项目(2021MS08011);内蒙古自治区级大学生创新创业训练计划项目(S202310130006);包头医学院花蕾计划项目(HLJH202338)
  • 【文献出处】 包头医学院学报 ,Journal of Baotou Medical College , 编辑部邮箱 ,2025年05期
  • 【分类号】R285
  • 【下载频次】35
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