中医临床研究2025，Vol.17Issue(21)：11-21,11.DOI:10.3969/j.issn.1674-7860.2025.21.002
基于网络药理学和分子对接研究苦参-甘草药对治疗代谢综合征的作用机制
A study on the action mechanism of Kushen-Gancao couplet medicinals in the treatment of metabolic syndrome based on network pharmacology and molecular docking
摘要
Abstract
Objective:To explore the biological basis of Kushen(Radix Sophorae Fiavescentis)-Gancao(Radix Glycyrrhizae)couplet medicinals in the treatment of metabolic syndrome through network pharmacology and molecular docking study model.Methods:Chemical ingredients of Kushen and Gancao were obtained from the TCMSP database,2D structures of active ingredients were obtained from the PubChem database,and their targets were predicted by the Swiss Target Prediction platform.Disease targets were collected from GeneCards,DisGeNet,and OMIM databases.After constructing the network of Chinese medicine-compound-compound target by the Cytoscape software,the protein-protein interaction network of common targets of couplet medicinals and metabolic syndrome was constructed based on the STRING platform data.The enrichment analysis of important targets in protein-protein interaction network was performed by Metascape platform.Finally,the AutoDock Vina software was used to verify the molecular docking between the key active ingredients and the core targets.Results:A total of 133 active ingredients of Kushen-Gancao couplet medicinals and 223 corresponding targets were selected.There were 2 054 metabolic syndrome disease targets,and 91 intersection targets of Kushen-Gancao couplet medicinals targets and metabolic syndrome targets.The key ingredients of Kushen-Gancao couplet medicinals in the treatment of metabolic syndrome were flavonoids such as quercetin,kaempferol,normancetin,luteolin,etc.The core targets included TNF,AKT1,PPARG,EGFR,PTGS2,etc.The results of enrichment analyses revealed that Kushen-Gancao couplet medicinals might interfere with inflammatory response,regulate insulin signal transduction,regulate energy metabolism and other physiological processes through multiple signaling pathways such as PI3K-Akt,mTOR,AMPK,and cancer,thus interfering with the progression of the disease.The molecular docking showed that both the core targets and the main compounds could successfully bind and the binding activity was good,which verified the accuracy of the prediction results.Conclusion:Kushen-Gancao couplet medicinals has the potential to interfere with metabolic syndrome through multi-components,multi-targets,and multi-pathways,providing ideas for clinical compatibility medication and following-up related experiments.关键词
代谢综合征/苦参-甘草/网络药理学/分子对接Key words
Metabolic syndrome/Kushen-Gancao/Network pharmacology/Molecular docking分类
医药卫生引用本文复制引用
郭航,张晓蕾..基于网络药理学和分子对接研究苦参-甘草药对治疗代谢综合征的作用机制[J].中医临床研究,2025,17(21):11-21,11.基金项目
淮安市自然科学研究计划项目(HAB202134). （HAB202134）
