抗氧化活性与基于黄类衍生物的ESIPT过程之间的关系:全面分析
Xingzhu Tang1, Lingling Wang2, Yajie Zhang1
1College of Science, Northeast Forestry University, Harbin 150040, China.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
|November 12, 2024
概括
激发状态内分子质子转移 (ESIPT) 的黄类衍生物显示出增强的抗氧化活性和紫外线保护. 拜卡莱因 (Bai) 由于其基基组,具有优越的激素清除和防晒潜力.
科学领域:
- 计算化学计算化学
- 摄影化学的使用.
- 自然产品化学 自然产品化学
背景情况:
- 抗氧化剂活性对健康至关重要,并受到分子结构的影响.
- 激发状态内分子质子转移 (ESIPT) 是一种具有潜在应用的光物理过程.
- 黄酸是具有已知的生物活性,包括抗氧化特性的天然化合物.
研究的目的:
- 研究ESIPT与黄类衍生物中的抗氧化活性之间的关系.
- 评估这些化合物在防晒应用中的潜力.
- 探索分子结构对ESIPT和抗氧化剂有效性的影响.
主要方法:
- 密度函数理论 (DFT) 和时间依赖的DFT (TD-DFT) 计算.
- 对ESIPT的潜在能量曲线和过渡状态的分析.
- 在黑暗和紫外线辐射条件下进行DPPH自由基清除试验.
主要成果:
- 三种黄类衍生物在兴奋状态下经历超快的单质子转移.
- 吸收光谱表明有效的紫外线保护,Baicalein (Bai) 显示为防晒具有前景.
- ESIPT增强了抗氧化活性,Bai表现出最高的激素清除活性 (93.4%在紫外线下).
结论:
- ESIPT显著提高了黄类衍生物的抗氧化活性,特别是在*形式.
- 拜卡莱因表现出异常的抗氧化和紫外线保护性质,归因于其基基组.
- 这项研究突出了ESIPT和抗氧化活性之间的协同关系,为功能分子开发开辟了新的途径.
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