Traditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, College of Pharmacy, Hebei University of Traditional Chinese Medicine, China.
Hebei Key Laboratory of Traditional Chinese Medicine Research on Cardiocerebrovascular Disease, Hebei University of Traditional Chinese Medicine, China.
Medicine (Baltimore). 2022 Aug 12;101(32):e29654. doi: 10.1097/MD.0000000000029654.
To explore the potential active compounds and molecular mechanism of Xuefu Zhuyu decoction (XFZYD) in the treatment of atherosclerosis (AS) based on network pharmacology and molecular docking. The effective components and action targets of XFZYD were screened by using TCMSP database. And then, the action targets of AS were collected by GeneCards database. The intersection targets between the effective components' targets of XFZYD and AS-related action targets were used to construct PPI networks. GO and Kyoto Encyclopedia of Genes and Genomes enrichment analysis were performed on these intersection targets. Finally, molecular docking software was used to excavate the active compounds of the core targets VEGFA and AKT1. We detected 225 active components of XFZYD, and found that quercetin, kaempferol, luteolin, naringenin, β-sitosterol, isorhamnetin, stigmasterol, baicalein, nobiletin, and β-carotene are the potential active compounds of XFZYD; STAT3, IL6, JUN, VEGFA, MAPK14, and AKT1 are the core target proteins of the active compounds, among which VEGFA and AKT1 are the key target proteins. PPI network results showed that β-carotene, quercetin, kaempferol, luteolin, and naringenin had higher degree values and more corresponding targets than other 5 active compounds and had the stable binding ability to regulatory proteins VEGFA and AKT1. The core components β-carotene, quercetin, kaempferol, and luteolin exerted their therapeutic effects on AS by acting on the key target proteins VEGFA and AKT1 to regulate fluid shear stress and the AGE-RAGE signaling pathway and IL-17 signaling pathway of diabetic complications of AS. The molecular docking results showed that VEGFA and AKT1 had great docking ability with the targeted active compounds, and β-carotene is the best. The active components of XFZYD, including β -carotene, quercetin, kamanol, and luteolin, can act on VEGFA and AKT1. These active ingredients play a role in alleviating and treating AS by regulating fluid shear stress and participating in signaling pathways such AS AGE-RAGE of atherosclerosis and diabetes mellitus complicated with AS. β-carotene is a potential inhibitor of VEGFA and AKT1 and treats AS through antioxidant action.
基于网络药理学和分子对接技术，探讨血府逐瘀汤（XFZYD）治疗动脉粥样硬化（AS）的潜在活性化合物和分子机制。利用 TCMSP 数据库筛选 XFZYD 的有效成分和作用靶点，再利用 GeneCards 数据库收集 AS 相关作用靶点。将 XFZYD 的有效成分靶点与 AS 相关作用靶点的交集靶点用于构建 PPI 网络，对这些交集靶点进行 GO 和京都基因与基因组百科全书富集分析。最后，利用分子对接软件挖掘核心靶点 VEGFA 和 AKT1 的活性化合物。我们检测到 XFZYD 的 225 种活性成分，发现槲皮素、山奈酚、木樨草素、柚皮苷、β-谷甾醇、异鼠李素、豆甾醇、黄芩素、橙皮苷和β-胡萝卜素是 XFZYD 的潜在活性化合物；STAT3、IL6、JUN、VEGFA、MAPK14 和 AKT1 是活性化合物的核心靶蛋白，其中 VEGFA 和 AKT1 是关键靶蛋白。PPI 网络结果显示，β-胡萝卜素、槲皮素、山奈酚、木樨草素和柚皮苷的度值较高，对应的靶点较多，与其他 5 种活性化合物相比，具有更稳定的结合能力，对调节蛋白 VEGFA 和 AKT1 具有重要的调控作用。核心成分β-胡萝卜素、槲皮素、山奈酚和木樨草素通过作用于关键靶蛋白 VEGFA 和 AKT1，调节流体剪切力和糖尿病并发 AS 的 AGE-RAGE 信号通路和 IL-17 信号通路，对 AS 发挥治疗作用。分子对接结果表明，VEGFA 和 AKT1 与靶向活性化合物具有很强的对接能力，其中β-胡萝卜素最佳。XFZYD 的活性成分包括β-胡萝卜素、槲皮素、山奈酚和木樨草素，可作用于 VEGFA 和 AKT1。这些活性成分通过调节流体剪切力和参与动脉粥样硬化和糖尿病并发 AS 的 AGE-RAGE 等信号通路发挥作用，从而缓解和治疗 AS。β-胡萝卜素是 VEGFA 和 AKT1 的潜在抑制剂，通过抗氧化作用治疗 AS。
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