一个基于DFT的机制分析,对原蛋白的激素清除活动的循环素含量进行分析

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Xiaoping Zheng¹, Yapeng Du¹, Yu Chai¹

¹College of Ocean Food and Biological Engineering, Jimei University, Xiamen 361021, China.

Antioxidants (Basel, Switzerland)

|November 25, 2023

概括

含有环极素 (CD) 增强了天然黄类药物的抗氧化活性,例如通过提高它们的水溶性来提高原蛋白. 这种复杂化增强了激进的清理机制,特别是在极地环境中,与实验发现保持一致.

科学领域:

自然产品化学化学
计算化学计算化学
物理化学物理化学

背景情况:

黄类化合物具有显著的抗氧化特性,但其水溶性和生物可用性较差.
循环德克斯 (CD) 纳入复合是一种提高天然化合物的可溶性和疗效的策略.
了解CD纳入对黄类抗氧化剂机制的影响对于药物开发至关重要.

研究的目的:

调查循环德克斯 (CD) 含量如何影响黄类的激素清除机制.
阐明环境 (极性) 在CD - 黄类相互作用和抗氧化活性中的作用.
通过密度功能理论 (DFT) 计算模拟apigenin-CD复合物的抗氧化潜力.

主要方法:

密度函数理论 (DFT) 的计算被用来建模黄类CD复合体.
分析了包含综合体的优化几何形状,重点关注键形成.
计算了债券解离和质子亲和力来评估激素清理机制.

主要成果:

在纳入复合体中,观察到环极素 (CD) 和原素之间存在键.
在极地较小的环境中,CD的含有增加了键解离,降低了抗氧化活性.
在极地环境中,CD纳入降低了质子亲和力,增强了抗氧化活性,与实验数据一致.

结论:

CD包容复杂化可以根据环境极性调节黄类的抗氧化活性.
这项研究为通过CD复杂化增强黄类生物可用性和抗氧化剂功效提供了理论基础.
DFT计算提供了对类胺-CD相互作用背后的分子机制的宝贵见解.

关键词:

抗氧化活性抗氧化活性它们的基因是apigenin.含有循环德克斯林的含有密度函数理论密度函数理论这种类型的黄类药物是flavonoid.

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