基于网络药理学及分子对接探讨蒙药三味阿拉坦其其格散治疗功能性消化不良的作用机制

Investigation based on network pharmacology and molecular docking on the mechanism of action of Mongolian medicine Sanwei Alatanqiqige Powder in the treatment of functional dyspepsia

目的运用网络药理学及分子对接探讨蒙药三味阿拉坦其其格散治疗功能性消化不良的作用机制。方法通过TCMSP和BATMAN数据库检索木鳖子、玫瑰花、金色诃子的有效成分和相应靶点基因,在GeneCards和OMIM数据库收集功能性消化不良靶点并与三味阿拉坦其其格散靶点取交集,得出三味阿拉坦其其格散治疗功能性消化不良的交集靶点,“活性成分-作用靶点”网络由Cytoscape软件构建,蛋白互作(PPI)网络由STRING数据库构建,DAVID数据库用于KEGG通路分析、AutoDockTools软件进行分子对接。结果通过筛选得出三味阿拉坦其其格散的有效成分47个、靶点1001个,收集到功能性消化不良靶点2476个,交集得出三味阿拉坦其其格散治疗功能性消化不良的靶点297个,KEGG通路分析得出135条通路与治疗功能性消化不良密切相关。分子对接表明三味阿拉坦其其格散中核心活性成分槲皮素与核心蛋白AKT1亲和度最高,为-7.9 kCal/mol。结论本研究初步证明了三味阿拉坦其其格散主要通过其中成分槲皮素作用于AKT1蛋白,并通过PI3K-Akt信号通路,进而治疗功能性消化不良,可为进一步实验研究和临床应用提供依据。

Objective To investigate based on network pharmacology and molecular docking on the mechanism of action of Mongolian medicine Sanwei Alatanqiqige Powder in the treatment of functional dyspepsia.Methods The effective components and corresponding target genes of Momordica cochinchinensis,rosa rugosa and golden myrobalan were retrieved in TCMSP and BATMAN databases,and the functional dyspepsia targets were collected in GeneCards and OMIM databases and intersected with the targets of Sanwei Alatanqiqige Powder,and the intersection targets of Sanwei Alatanqiqige Powder in the treatment of functional dyspepsia were obtained.The network of"active components-action targets"was constructed by using Cytoscape software.The protein-protein interaction(PPI)network was built through STRING database,KEGG pathway analysis was performed through DAVID database,and molecular docking was performed through AutoDockTools software.Results Through screening,47 effective components and 1001 targets of Sanwei Alatanqiqige Powder were obtained,and 2476 targets of functional dyspepsia were collected.According to the intersection,297 targets of Sanwei Alatanqiqige Powder in the treatment of functional dyspepsia were obtained,and KEGG pathway analysis showed that the treatment of functional dyspepsia were 135 closely related pathways.Molecular docking showed that the core active component quercetin in Sanwei Alatanqiqige Powder had the highest affinity with core protein AKT1,which was-7.9 kCal/mol.Conclusion This research preliminarily proves that Sanwei Alatanqiqige Powder mainly acts on AKT1 protein through its component quercetin,and then treats functional dyspepsia through PI3K-Akt signaling pathway,which can provide a basis for further experimental research and clinical application.