Alzheimer’s disease (AD) is a neurodegenerative disease characterized by amyloid plaques and tangles that have become the fifth leading cause of death worldwide. Previous studies have found that thioredoxin interacting protein (TXNIP) expression was increased during the development of AD neurons. TXNIP separates from the TXNIP-thioredoxin complex, and the TXNIP-NLRP3 complex assembles ASC and pro-caspase-1 to form the NLRP3 inflammasome, which triggers AD inflammation and apoptosis. CB-dock was used to explore whether 21 natural flavonoids and phenols target TXNIP based on references. Docking results showed that rutin, puerarin, baicalin, luteolin and quercetin are the most potent TXNIP inhibitors, and among them, rutin as the most effective flavonoid. And rosmarinic acid is the most potent TXNIP inhibitor of phenols. These phytochemicals could be helpful to find the lead compounds in designing and developing novel agents for Alzheimer’s disease.

阿尔茨海默病 (AD) 是一种以淀粉样蛋白斑块和缠结为特征的神经退行性疾病，已成为全球第五大死因。以前的研究发现，硫氧还蛋白相互作用蛋白 (TXNIP) 的表达在 AD 神经元的发育过程中增加。TXNIP 与 TXNIP-硫氧还蛋白复合物分离，TXNIP-NLRP3 复合物组装 ASC 和 pro-caspase-1 形成 NLRP3 炎性体，从而引发 AD 炎症和细胞凋亡。基于参考文献，CB-dock 用于探索 21 种天然类黄酮和酚类是否靶向 TXNIP。对接结果表明，芦丁、葛根素、黄芩苷、木犀草素和槲皮素是最有效的TXNIP抑制剂，其中芦丁是最有效的黄酮类化合物。迷迭香酸是最有效的酚类TXNIP抑制剂。