文献类型： 外文期刊
第一作者： Yan, Xinxu
作者： Yan, Xinxu;Song, Hongjie;Wang, Lili;Wang, Yehui;Sun, Yulin;Cai, Xiaoshuang;Rong, Yating;Wang, Xibo;Feng, Baolong;Wang, Yutang;Yan, Xinxu;Wang, Yutang
作者机构：
关键词： Xanthine oxidase inhibitors; Piceatannol; QSAR
期刊名称：INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES （ 影响因子：8.5； 五年影响因子：8.7 ）
ISSN： 0141-8130
年卷期： 2025 年 293 卷
页码：
收录情况： SCI
摘要： Natural Xanthine oxidase (XOD) inhibitors represent promising therapeutic agents for hyperuricemia (HUA) treatment due to their potent efficacy and favorable safety profiles. This study involved the construction of a comprehensive database of 315 XOD inhibitors and development of 28 machine learning-based QSAR models. The ChemoPy light gradient boosting machine model exhibited the best performance (AUC = 0.9371 and MCC = 0.7423). This model identified three potential XOD inhibitors from the FooDB database: daphnetin, 7-hydroxycoumarin, and piceatannol. Molecular docking and dynamics simulations revealed favorable interactions, with piceatannol showing a remarkable stability through hydrogen bonding and hydrophobic interactions. ADME predictions suggested that all three compounds possess desirable drug-like properties and safety characteristics. Subsequent in vitro enzyme inhibition assays validated computational predictions, with piceatannol exhibiting the strongest inhibitory activity (IC50 = 8.80 +/- 0.05 mu M). Multispectroscopic analyses revealed that piceatannol-XOD binding was predominantly mediated by hydrogen bonding and van der Waals forces, which induced conformational changes characterized by decreased alpha-helical content and increased proportions of beta-sheets, beta-turns, and random coils. This study presents an efficient strategy for the identification of natural XOD inhibitors, elucidates the molecular mechanism of piceatannol-mediated XOD inhibition, and establishes a foundation for its therapeutic application in HUA treatment.
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