Department of Cardiology, the First Affiliated Hospital of Kunming Medical University, Kunming, China.
Medicine (Baltimore). 2024 Apr 5;103(14):e37512. doi: 10.1097/MD.0000000000037512.
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.
参归胶囊（SGC）作为一种草药复方，对心力衰竭（HF）的治疗有显著疗效，但作用机制尚不清楚。本研究采用网络药理学和分子对接方法，探讨 SGC 治疗 HF 的潜在药理作用靶点及机制。从中药系统药理学数据库与分析平台数据库中获取 SGC 的潜在活性成分，并通过药代动力学参数进行筛选。通过比较毒理学基因组学数据库、GeneCards 和 DisGeNET 数据库，确定 HF 的靶基因。使用 Cytoscape 构建蛋白质相互作用网络和基因疾病靶标网络，进行可视化分析。通过 DAVID 数据库进行基因本体和京都基因与基因组百科全书分析，以识别蛋白质功能注释和潜在的靶标信号通路。采用 CB-DOCK 进行分子对接，探讨 SGC 化合物与白细胞介素-1β（IL-1β）的作用。从中药系统药理学数据库与分析平台筛选出 SGC 的 16 种活性成分，其中 36 个靶基因与 HF 靶基因相交。蛋白质-蛋白质相互作用表明，每个靶基因之间密切相关，白细胞介素-1β（IL-1β）被确定为枢纽基因。网络药理学分析表明，这些活性成分与 HF 高度相关。京都基因与基因组百科全书富集分析表明，靶基因在炎症等途径中高度富集。分子对接结果表明，IL-1β与 SGC 活性成分结合紧密。该实验为 SGC 治疗 HF 的作用机制提供了重要的研究基础。本研究发现 SGC 的活性化合物可与 IL-1β结合，用于治疗心力衰竭。
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