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激发状态的基因斯坦及其具有改善抗氧化活性的甲氧衍生物:DFT/TD-DFT计算,分子对接和分子动态模拟

Xingzhu Tang¹, Chaofan Sun¹, Lingling Wang²

¹College of Science, Northeast Forestry University, Harbin 150040, China.

Journal of photochemistry and photobiology. B, Biology

|August 24, 2025

概括

激发状态的基因斯坦和衍生物具有强烈的抗氧化活性,由质子转移驱动,并通过特定甲基化增强. 这些化合物强烈抑制丁氧化酶,表明与氧化应激相关的疾病的治疗潜力.

科学领域:

计算化学
生物化学
药理学

背景情况:

由活性氧物种 (ROS) 驱动的氧化应激与许多疾病有关.
有效的抗氧化剂对于减轻氧化应激和疾病进展至关重要.
基因斯坦及其衍生物是具有潜在抗氧化性能的天然化合物.

研究的目的:

系统地探索激发状态的基因斯坦及其甲基化衍生物 (5-MG,4'-MG,7-MG) 的抗氧化活性.
阐明激发状态内质子转移 (ESIPT) 在它们的抗氧化机制中的作用.
评估它们对丁氧化酶 (XO) 的抑制作用.

主要方法:

密度函数理论 (DFT) 和时间依赖的 DFT (TD-DFT) 计算.
分子对接和分子动力学模拟.
分析潜在能量曲线和原子二极矩的纠正赫什菲尔德群 (ADCH).

主要成果:

基尼斯衍生物 (除了5-MG) 呈现ESIPT,通过增加最高占成的分子轨道 (HOMO) 能量来增强抗氧化活性.
在4'和7位的甲氧基团增强了抗氧化能力.
基基对抗氧化作用至关重要.
通过模拟证实了稳定的结合,观察到强烈的胺氧化酶 (XO) 抑制.

结论:

具有ESIPT特性的兴奋状态基因斯坦衍生物是强大的抗氧化剂.
在特定部位的甲基替代增强了抗氧化活性.
这些化合物在治疗氧化应激相关疾病方面具有显著的XO抑制剂潜力.

关键词:

抗氧化作用激发状态中的质子转移亚黄素分子对接分子动态模拟 TD-DFT 时间

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