Yu Yi-Ding, Hou Wang-Jun, Zhang Juan, Xue Yi-Tao, Li Yan
Shandong University of Traditional Chinese Medicine, Jinan 250014, China.
Affiliated Hospital of Shandong University of Traditional Chinese Medicine, Jinan 250014, China.
Evid Based Complement Alternat Med. 2021 Nov 16;2021:6704798. doi: 10.1155/2021/6704798. eCollection 2021.
Maxim. and Macrostemi are the components of Gualou Xiebai decoction (GLXB), a commonly used herbal combination for the treatment of coronary heart disease (CHD) in traditional Chinese medicine. Although GLXB is associated with a good clinical effect, its active compounds and mechanism of action remain unclear, which limits its clinical application and the development of novel drugs. In this study, we explored key compounds, targets, and mechanisms of action for GLXB in the treatment of CHD using the network pharmacology approach. We identified 18 compounds and 21 action targets via database screening. Enrichment analysis indicated that the effects of GLXB in patients with CHD are primarily associated with the regulation of signalling pathways for tumour necrosis factor, nuclear factor-kappa B, hypoxia-inducible factor-1, arachidonic acid metabolism, and insulin resistance. GLXB thus exerts anti-inflammatory, antihypoxic, and antiagglutinating effects; regulates lipid metabolism; and combats insulin resistance in CHD via these pathways, respectively. After reverse targeting, we observed that the main active compounds of GLXB in the treatment of CHD were quercetin, naringenin, -sitosterol, ethyl linolenate, ethyl linoleate, and prostaglandin B1. To explore the potential of these compounds in the treatment of CHD, we verified the affinity of the compounds and targets via molecular docking analysis. Our study provides a bridge for the transformation of natural herbs and molecular compounds into novel drug therapies for CHD.
瓜蒌和薤白是瓜蒌薤白汤（GLXB）的组成成分，瓜蒌薤白汤是中医治疗冠心病（CHD）常用的草药组合。尽管瓜蒌薤白汤具有良好的临床疗效，但其活性成分和作用机制仍不明确，这限制了其临床应用和新药研发。在本研究中，我们采用网络药理学方法探索瓜蒌薤白汤治疗冠心病的关键化合物、靶点及作用机制。通过数据库筛选，我们鉴定出18种化合物和21个作用靶点。富集分析表明，瓜蒌薤白汤对冠心病患者的作用主要与肿瘤坏死因子、核因子-κB、缺氧诱导因子-1、花生四烯酸代谢和胰岛素抵抗的信号通路调节有关。因此，瓜蒌薤白汤分别通过这些途径发挥抗炎、抗缺氧和抗凝集作用；调节脂质代谢；并对抗冠心病中的胰岛素抵抗。反向靶向分析后，我们观察到瓜蒌薤白汤治疗冠心病的主要活性化合物为槲皮素、柚皮素、β-谷甾醇、亚麻酸乙酯、亚油酸乙酯和前列腺素B1。为了探索这些化合物在治疗冠心病中的潜力，我们通过分子对接分析验证了化合物与靶点的亲和力。我们的研究为天然草药和分子化合物转化为治疗冠心病的新型药物疗法提供了一座桥梁。
