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Updated: May 23, 2025

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计算预测单电子氧化潜力对于细胞素和乌拉的表观遗传衍生物

Vasilii Korotenko^1,2, Patrick Langrzyk^3,2, Hendrik Zipse²

¹Thermal Separation Processes, TUHH, Denickestraße 22, 21073 Hamburg, Germany.

The journal of physical chemistry. A

|April 8, 2025

概括

了解细胞因子衍生物的氧化还原特性是DNA研究的关键. 这项研究量化了它们的氧化潜力,揭示了pH和deprotonation如何影响DNA损伤和表观遗传调节.

科学领域:

计算化学的计算化学
分子生物物理学分子生物物理学
生物化学生化学

背景情况:

细胞氨酸和 uracil 衍生物在 DNA 中至关重要,影响损伤,修复和表观遗传调节.
它们的氧化还原特性对于理解这些生物过程至关重要.
需要精确量化氧化潜力.

研究的目的:

为了研究氨酸,乌拉及其衍生物的单电子氧化潜力 (Eox).
评估脱和pH对水溶液中氧化还原特性的影响.
建立一个依赖pH值的模型来预测氧化潜力.

主要方法:

密度函数理论 (DFT) 使用B3LYP-D3函数.
两个级别的DLPNO-CCSD (T) 计算.
气体和溶液阶段的显式/隐式 (SMD) 溶解模型.
基于Nernst方程的pH依赖模型.

主要成果:

在气体和近距离溶剂中计算和实验数据之间的高相关性 (0.96-0.98).
显著的pH影响氧化潜力由于deprotonation平衡.
一个依赖pH值的模型与水的数据显示出良好的相关性 (0.93).
在pH7下确定了各种细胞因子衍生物的氧化潜力的趋势.

结论:

用DFT和DLPNO-CCSD (T) 准确地建模了细胞因子衍生物的氧化还原特性.
脱显著降低氧化潜力,影响DNA损伤和修复机制.
这些发现为了解DNA表观遗传学和氧化应激提供了必要的数据.

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