Abstract：
Aromatase inhibitors are commonly employed in the treatment of hormone-dependent breast cancers, and flavonoids have emerged as a promising alternative to existing drug classes with unfavorable side effects. In this study, we conducted in vitro investigations into CYP19A1 (aromatase) inhibitory potential of 14 flavonoids, including pinocembrin, sakuranetin, eriodictyol, liquiritigenin, naringenin, hesperetin, flavanone, baicalein, chrysin, nobiletin, luteolin, sinensetin, tricin, and primuletin. Flavonoids displaying inhibitory activity were further assessed using in silico tools, such as molecular docking to predict binding affinities, as well as SwissADME, admetSAR, and QED (Quantitative Estimate of Drug-likeness) for drug-likeness prediction. Flavonoids with IC50 values less than 10 μM, pinocembrin, eriodictyol, naringenin, liquirtigenin, sakuranetin, and chrysin, exhibited favorable physicochemical properties and ADME profiles, suggesting their potential for development as novel flavonoid-based aromatase inhibitors. This study would provide valuable insights for the development of flavonoid-based aromatase inhibitors for the treatment of breast cancer.
摘要：
芳香酶抑制剂通常用于治疗激素依赖性乳腺癌，和类黄酮已经成为一种有希望的替代现有药物类别，具有不利的副作用。在这项研究中,我们进行了体外研究CYP19A1（芳香化酶）抑制14黄酮类化合物的潜力，包括pinocembrin,Sakuranetin,安的酚,甘草素,柚皮苷,Hesperetin,黄烷酮,黄芩素,chrysin,景天苷,木犀草素,sinensetin,tricin,和primunetin。使用硅片工具进一步评估显示抑制活性的黄酮类化合物，例如分子对接来预测结合亲和力，以及Swissadme,admetSAR,和QED(药物相似度的定量估计)用于药物相似度预测。IC50值小于10μM的黄酮类化合物，pinocembrin,安的酚,柚皮苷,甘草素,Sakuranetin,还有chrysin,表现出良好的物理化学性质和ADME概况，表明它们作为新型类黄酮类芳香化酶抑制剂的发展潜力。这项研究将为开发基于黄酮类化合物的芳香化酶抑制剂治疗乳腺癌提供有价值的见解。
