基于外部电场调节的ESIPT行为,激发状态的抗氧化活性为apigenin:TD-DFT和分子对接计算
Xingzhu Tang1, Ye Wang2, Lingling Wang3
1College of Science, Northeast Forestry University, Harbin 150040, China.
Journal of photochemistry and photobiology. B, Biology
|December 29, 2024
概括
外部电场可以通过调节其激发状态分子内质子转移 (ESIPT) 行为来增强阿皮基宁 (Api) 的抗氧化活性. 这项研究揭示了电场如何影响Api的特性,为增强抗氧化作用提供了一个新的策略.
科学领域:
- 计算化学是一种计算化学.
- 生物化学 生物化学
- 分子动力学分子动力学
背景情况:
- 原蛋白 (Api) 是一种黄胺,具有抗氧化特性,并具有分子内键 (IMHB).
- 外部电场 (EEF) 可以影响分子的行为和特性.
- 了解兴奋状态动态对于阐明抗氧化机制至关重要.
研究的目的:
- 研究EEFs对apigenin激发状态分子内质子转移 (ESIPT) 的影响.
- 在不同的EEF下评估apigenin激发状态的抗氧化活性.
- 通过分子对接,探索阿皮基宁与Keap1-Nrf2-ARE通路的相互作用.
主要方法:
- 使用密度函数理论 (DFT) 和时间依赖DFT (TD-DFT) 计算.
- 分析了结构参数,AIM拓分析和潜在能量曲线.
- 进行了分子对接模拟,以评估蛋白质-配体相互作用.
主要成果:
- 在特定的EEF下,apigenin表现出强烈的IMHB,影响其激发状态形式.
- 电能场调节ESIPT过程,影响潜在能量曲线.
- 原蛋白表现出显著的兴奋状态抗氧化活性,特别是在-40 × 10−4 a.u.的EEF下,具有改变的电友反应部位.
- 分子对接揭示了兴奋状态阿皮基因和Keap1蛋白之间的相互作用.
结论:
- 通过EEFs调节apigenin的ESIPT过程是一种有效的策略,可以增强其抗氧化活性.
- 这项研究提供了关于apigenin在电场下的抗氧化作用机制的见解.
- 研究结果表明,阿皮基宁作为一种增强抗氧化剂的潜在应用.
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