天津中医药大学学报2024，Vol.43Issue(3)：193-200,8.DOI:10.11656/j.issn.1673-9043.2024.03.01
基于网络药理学和分子对接探讨瓜蒌皮注射液治疗冠心病的作用机制
To investigate the mechanism of Gualoupi Injection in the treatment of coronary heart disease based on network pharmacology and molecular docking
摘要
Abstract
[Objective]To explore the molecular mechanism of Gualoupi Injection in the treatment of coronary heart disease(CHD)by network pharmacology and molecular docking methods.[Methods]Firstly,the main chemical components in Gualoupi Injection were summarized by reviewing the literature,and the active components were screened and the target of this injection was predicted by the Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platform(TCMSP)and SwissADME database.The core target was obtained by intersections with the related targets of CHD obtained from GeneCards database and OMIM database.Secondly,the target protein interaction network was constructed by String database,Cytoscape 3.7.2 software constructed protein interaction network and"Related active ingredients-Potential Target"network were introduced into the conversion format,and key target proteins and active ingredients were analyzed.Then the target genes were enriched by GO function and KEGG pathway through Metascape database.Finally,AutoDock Vina software was used to perform molecular docking between active ingredients and core targets tovirtually verify the accuracy of network pharmacological prediction.[Results]In this study,10 possible related active ingredients and 7 core targets of Gualoupi Injection in the treatment of CHD were obtained.The active ingredients of Gualoupi Injection may regulate the core targets such as AKT1,EGFR,SRC,HSP90AA1,CASP3,ESR1,PLG and other signaling pathways such as MAPK,IL-17,FoxO pathway to achieve the therapeutic effect of CHD.Molecular docking results showed that the active component was stable in binding with key target proteins,and AKT1 was more stable in binding with 3,29-dibenzoyloxy-karounidiol,cynaroside and quercetrin.[Conclusion]Gualoupi Injection may intervene in CHD through multi-target and multi-pathway,providing a theoretical basis for further revealing the pharmacological mechanism of Gualoupi Injection.关键词
网络药理学/分子对接/瓜蒌皮注射液/冠心病/作用靶点Key words
network pharmacology/molecular docking/Gualoupi Injection/coronary heart disease/action target分类
医药卫生引用本文复制引用
曹小霞,边子妍,丁金国,董莹,张月,李玉红,姜苗苗,常艳旭,张鹏..基于网络药理学和分子对接探讨瓜蒌皮注射液治疗冠心病的作用机制[J].天津中医药大学学报,2024,43(3):193-200,8.基金项目
天津市科技计划项目(22ZYJDSS00040) （22ZYJDSS00040）
海河一号(中药组分高通量制备平台)的研制项目(22HHZYSS00007) （中药组分高通量制备平台）
国家自然科学基金青年科学基金项目(81303183). （81303183）
