Cai Zhi-Yan, Li Shu-Jiao, Wang Yu-Qing
Center of Scientific Research, Nanyang Medical College, Nanyang, 473061, China.
College of Life Science and Agricultural Engineering, Nanyang Normal University, Nanyang, 473061, China.
Curr Pharm Biotechnol. 2025;26(4):564-575. doi: 10.2174/0113892010296117240531071301.
Atherosclerosis (AS) is a chronic inflammatory disease characterized by the accumulation of lipids, the formation of lesion plaques, and the narrowing of arterial lumens. Rhubarb has significant effects against AS, but there is a lack of analysis and exploration of the mechanism of action of the transitional components in serum containing rhubarb.
This work aims to combine serum pharmacochemistry, network pharmacology, and molecular docking to explore active ingredients and mechanism of rhubarb against AS.
Firstly, the components of rhubarb in blood samples were identified using HPLC-QTOF/ MS. The ingredients-targets-disease interaction network of rhubarb was constructed through network pharmacology. Then, molecular docking between the ingredients and the core targets was carried out using the Autodock Vina software.
Eleven active ingredients and five metabolites were preliminarily identified. The network pharmacology results showed that chrysophanol, resveratrol, and emodin might have potential pharmacological effects on AS. The PPI network showed that the key proteins were PTGS2, ESR1, PTGS1, and ELANE. GO analysis revealed that genes were mainly enriched in the inflammatory response and response to exogenous stimuli. Moreover, these genes were related to IL-17 signaling pathways, lipid and atherosclerosis, and other pathways. Molecular docking analyses showed that chrysophanol and emodin have strong binding affinities with the target proteins PTGS2 and PTGS1.
A comprehensive strategy combining serum pharmacochemistry with network pharmacology and molecular docking was employed to investigate the active ingredients and the mechanism of rhubarb in treating AS, which provided a basis for studying the pharmacological effects and action mechanisms of rhubarb.
动脉粥样硬化（AS）是一种慢性炎症性疾病，其特征在于脂质积累、病变斑块形成以及动脉管腔狭窄。大黄对AS具有显著疗效，但缺乏对含大黄血清中过渡成分作用机制的分析与探索。
本研究旨在结合血清药物化学、网络药理学和分子对接技术，探索大黄抗AS的活性成分及作用机制。
首先，采用HPLC-QTOF/MS鉴定血样中大黄的成分。通过网络药理学构建大黄的成分-靶点-疾病相互作用网络。然后，使用Autodock Vina软件进行成分与核心靶点之间的分子对接。
初步鉴定出11种活性成分和5种代谢产物。网络药理学结果表明，大黄酚、白藜芦醇和大黄素可能对AS具有潜在药理作用。蛋白质-蛋白质相互作用（PPI）网络显示，关键蛋白为PTGS2、ESR1、PTGS1和ELANE。基因本体（GO）分析表明，基因主要富集于炎症反应和对外源刺激的反应。此外，这些基因与IL-17信号通路、脂质与动脉粥样硬化等通路相关。分子对接分析表明，大黄酚和大黄素与靶点蛋白PTGS2和PTGS1具有较强的结合亲和力。
采用血清药物化学与网络药理学和分子对接相结合的综合策略，研究大黄治疗AS的活性成分及作用机制，为深入研究大黄的药理作用及作用机制提供了依据。
