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Abstract：
ShenGui capsule (SGC), as a herbal compound, has significant effects on the treatment of heart failure (HF), but its mechanism of action is unclear. In this study, we aimed to explore the potential pharmacological targets and mechanisms of SGC in the treatment of HF using network pharmacology and molecular docking approaches. Potential active ingredients of SGC were obtained from the traditional Chinese medicine systems pharmacology database and analysis platform database and screened by pharmacokinetic parameters. Target genes of HF were identified by comparing the toxicogenomics database, GeneCards, and DisGeNET databases. Protein interaction networks and gene-disorder-target networks were constructed using Cytoscape for visual analysis. Gene ontology and Kyoto Encyclopedia of Genes and Genomes were also performed to identify protein functional annotations and potential target signaling pathways through the DAVID database. CB-DOCK was used for molecular docking to explore the role of IL-1β with SGC compounds. Sixteen active ingredients in SGC were screened from the traditional Chinese medicine systems pharmacology database and analysis platform, of which 36 target genes intersected with HF target genes. Protein-protein interactions suggested that each target gene was closely related, and interleukin-1β (IL-1β) was identified as Hub gene. The network pharmacology analysis suggested that these active ingredients were well correlated with HF. Kyoto Encyclopedia of Genes and Genomes enrichment analysis suggested that target genes were highly enriched in pathways such as inflammation. Molecular docking results showed that IL-1β binds tightly to SGC active components. This experiment provides an important research basis for the mechanism of action of SGC in the treatment of HF. In this study, the active compounds of SGC were found to bind IL-1β for the treatment of heart failure.
摘要：
参桂胶囊（SGC），作为一种草药化合物，对心力衰竭（HF）的治疗有显著影响，但其作用机制尚不清楚。在这项研究中,我们旨在通过网络药理学和分子对接方法探索SGC治疗HF的潜在药理靶点和机制。从中药系统药理学数据库和分析平台数据库中获得SGC的潜在活性成分，并通过药代动力学参数进行筛选。通过比较毒理学数据库鉴定HF的靶基因,GeneCards,和DisGeNET数据库。使用Cytoscape构建蛋白质相互作用网络和基因-障碍-靶标网络进行可视化分析。还进行了基因本体论和京都基因和基因组百科全书,以通过DAVID数据库鉴定蛋白质功能注释和潜在的靶信号传导途径。CB-DOCK用于分子对接，以探讨IL-1β与SGC化合物的作用。从中药系统药理学数据库和分析平台中筛选出SGC中的16种有效成分,其中36个靶基因与HF靶基因相交。蛋白质相互作用表明每个靶基因密切相关，白细胞介素-1β（IL-1β）被鉴定为Hub基因。网络药理学分析表明，这些活性成分与HF密切相关。京都基因百科全书和基因组富集分析表明，靶基因在炎症等途径中高度富集。分子对接结果显示IL-1β与SGC活性成分紧密结合。本实验为研究SGC在HF处理中的作用机理提供了重要的研究依据。在这项研究中,发现SGC的活性化合物结合IL-1β用于治疗心力衰竭。
