Guizhou University of Traditional Chinese Medicine, Guiyang City, China.
The Second Affiliated Hospital of Guizhou University of Traditional Chinese Medicine, Guiyang City, China.
Medicine (Baltimore). 2023 Sep 8;102(36):e35109. doi: 10.1097/MD.0000000000035109.
To explore the molecular mechanism of Simiao Decoction (SMD) intervening atherosclerosis (AS). The main components and potential mechanisms of SMD remain unknown. This study aims to initially clarify the potential mechanism of SMD in the treatment of AS based on network pharmacology and molecular docking techniques. The principal components and corresponding protein targets of SMD were searched on Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform and the compound-target network was constructed by Cytoscape3.9.1. AS targets were searched on DrugBank, OMIM, and TTD databases. The intersection of compound target and disease target was obtained and the coincidence target was imported into STRING database to construct a protein-protein interaction network. We further performed Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis on the targets. The molecular docking method was used to verify the interaction between core components of SMD and targets. We created the active compounds-targets network and the active compounds-AS-targets network based on the network database containing Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, DrugBank, OMIM, and TTD. We discovered that the therapy of AS with SMD involves 3 key substances-quercetin, kaempferol, and luteolin-as well as 5 crucial targets-ALB, AKT1, TNF, IL6, and TP53. The Gene Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analysis revealed that the shared targets involved a number of signaling pathways, including the advanced glycosylation end product-receptor of AGE signaling pathway in diabetic complications, Hepatitis B, Lipid and atherosclerosis, Chemical Carcinogenesis-Receptor Activation, and Pathways in Cancer. The molecular docking demonstrated that the binding energies of quercetin, kaempferol, and luteolin with 5 important targets were favorable. This study reveals the active ingredients and potential molecular mechanism of SMD in the treatment of AS, and provides a reference for subsequent basic research.
探讨四妙汤干预动脉粥样硬化（AS）的分子机制。四妙汤的主要成分和潜在机制尚不清楚。本研究旨在基于网络药理学和分子对接技术，初步阐明四妙汤治疗 AS 的潜在机制。在中药系统药理学数据库和分析平台上搜索四妙汤的主要成分和相应的蛋白质靶标，并用 Cytoscape3.9.1 构建化合物-靶标网络。在 DrugBank、OMIM 和 TTD 数据库中搜索 AS 靶标。获得化合物靶标与疾病靶标的交集，并将共同靶标导入 STRING 数据库构建蛋白质-蛋白质相互作用网络。进一步对靶标进行基因本体论和京都基因与基因组百科全书通路富集分析。采用分子对接方法验证四妙汤核心成分与靶标的相互作用。基于中药系统药理学数据库和分析平台、DrugBank、OMIM 和 TTD 网络数据库，创建活性化合物-靶标网络和活性化合物-AS-靶标网络。我们发现，用四妙汤治疗 AS 涉及 3 种关键物质-槲皮素、山奈酚和木樨草素-以及 5 种关键靶标-白蛋白（ALB）、蛋白激酶 B（AKT1）、肿瘤坏死因子（TNF）、白细胞介素 6（IL6）和 TP53。基因本体论和京都基因与基因组百科全书通路富集分析表明，共同靶标涉及多种信号通路，包括糖尿病并发症晚期糖基化终产物受体（AGE）信号通路、乙型肝炎、脂类与动脉粥样硬化、化学致癌-受体激活和癌症通路。分子对接表明，槲皮素、山奈酚和木樨草素与 5 个重要靶标的结合能是有利的。本研究揭示了四妙汤治疗 AS 的活性成分和潜在分子机制，为后续基础研究提供了参考。
