数字农科院2.0

Identification and mechanistic study of piceatannol as a natural xanthine oxidase inhibitor

文献类型： 外文期刊

作者： Xinxu Yan;Baolong Feng;Hongjie Song;Lili Wang;Yehui Wang;Yulin Sun;Xiaoshuang Cai;Yating Rong;Xibo Wang;Yutang Wang

作者机构：

关键词： Piceatannol;QSAR;Xanthine oxidase inhibitors

期刊名称： International Journal of Biological Macromolecules

ISSN： 0141-8130

年卷期： 2025 年 293 卷

页码：

收录情况： SCIE（2025版） ; ; EI（2025版）

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 μM). 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 α-helical content and increased proportions of β-sheets, β-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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