摘要
目的:基于网络药理学探讨三九胃泰颗粒抗炎镇痛的潜在作用机制。方法:通过TCMSP数据库和相关文献筛选出三九胃泰颗粒的活性成分,并对其活性成分作用靶点进行预测,运用Cytoscape软件构建“三九胃泰颗粒-潜在活性成分-靶点”网络。通过GeneCards数据库收集炎症、疼痛相关靶点并与药物靶点相交集。通过STRING数据库对交集靶点进行蛋白质-蛋白质相互作用(PPI)分析,京都基因与基因组百科全书(KEGG)通路富集、基因本体(GO)分析于DAVID数据库中进行。Cytoscape软件构建“三九胃泰颗粒潜在活性成分-炎症疼痛相关靶点-通路”网络。AutoDockTools和PyMOL软件用于三九胃泰颗粒抗炎镇痛核心成分和核心靶点的分子对接。结果:共获取三九胃泰颗粒的潜在活性成分73种,其中核心活性成分15个,包括槲皮素、山柰酚、β-谷甾醇等;三九胃泰颗粒发挥抗炎镇痛作用的核心靶点22个,包括PTGS2、HSP90AB1、PTGS1等,参与药物的应答、炎症应答、MAPK级联的正调节等生物过程,涉及脂质和动脉粥样硬化、TNF、PI3K-AKT、MAPK等信号通路。核心成分槲皮素、山柰酚、β-谷甾醇、汉黄芩素、黄芩素与核心靶点PTGS2、HSP90AB1、PRKACA、PTGS1、RELA的结合能均﹤-5.0 kJ/mol,能较好地结合在一起。结论:基于网络药理学分析揭示了三九胃泰颗粒多成分、多靶点、多途径抗炎镇痛的作用机制,为其临床上治疗慢性胃炎提供理论依据。
Objective:To explore the potential mechanism of anti-inflammatory and analgesic effects of Sanjiu Weitai granules based on network pharmacology.Methods:The active components of Sanjiu Weitai granules were screened by TCMSP database and related literatures,and the targets of the active components were predicted.The“Sanjiu Weitai granules-potential active ingredients-targets”network was constructed by Cytoscape software.Inflammatory and pain-related targets were collected from GeneCards database and intersected with drug targets.The STRING database was used for protein-protein interaction analysis of intersection targets,and the DAVID database was used for gene ontology analysis and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis.Cytoscape software was used to construct the“potential active components of Sanjiu Weitai granules-inflammatory and pain-related targets-pathways”network.AutoDockTools and PyMOL software were used for molecular docking of core components and core targets of Sanjiu Weitai granules.Results:A total of 73 potential active ingredients of Sanjiu Weitai granules were obtained,including 15 core active ingredients,such as quercetin,kaempferol,beta-sitosterol,etc.There were 22 core targets of Sanjiu Weitai granules for anti-inflammatory and analgesic effects,including PTGS2,HSP90AB1,PTGS1,etc.,which were involved in drug response,inflammatory response,positive regulation of MAPK cascade and other biological processes.It was involved in lipid and atherosclerosis,TNF,PI3K-AKT,MAPK and other signaling pathways.The binding energies of the core components quercetin,kaempferol,beta-sitosterol,wogonin,baicalein and core targets PTGS2,HSP90AB1,PRKACA,PTGS1 and RELA were all<-5.0 kJ/mol,and could be well combined.Conclusion:Based on the network pharmacological analysis,the anti-inflammatory and analgesic mechanisms of Sanjiu Weitai granules with multiple components,multiple pathways and multiple targets were revealed,providing a theoretical basis for the clinical treatment of chro
作者
王亮
韩凌
邵平
Wang Liang;Han Ling;Shao Ping(China Resources Sanjiu Medical&Pharmaceutical Co.,Ltd.,Shenzhen,518110,China;China Resources Liaoning Benxi Third Pharmaceutical Co.,Ltd.,Benxi,117004,China;Benxi National Engineering Research Center for the Pharmaceutics of Traditional Chinese Medicines Co.,Ltd.,Benxi,117004,China)
出处
《成都中医药大学学报》
2023年第3期40-47,共8页
Journal of Chengdu University of Traditional Chinese Medicine
基金
辽宁省科技厅“揭榜挂帅”科技重点专项项目(91)。
关键词
三九胃泰颗粒
抗炎镇痛
网络药理学
分子对接
作用机制
Sanjiu Weitai granule
Anti-inflammation and analgesic
Network pharmacology
Molecular docking
Mechanism of action
