阐明HSAB指导的硫-对抗在协调和对生物相关系统的反应性:DFT和MD研究
Pietro Delre1,2, Ali Chahine3, Giuseppe Felice Mangiatordi2
1Department of Pharmacy, University of Naples Federico II, Via Domenico Montesano 49, 80131 Napoli, Italy.
Physical chemistry chemical physics : PCCP
|July 23, 2025
概括
这项研究揭示了联体比硫联体更有效地与结合,这是由于.
科学领域:
- 生物化学和计算化学.
- 金属-合金相互作用
- 毒理学和环境科学
背景情况:
- 硬和软酸和 (HSAB) 原则指导金属-连接体亲和力预测.
- 在生物系统中,硫和往往在结合金属离子中竞争,例如Hg (II).
- 了解这种竞争是Hg毒性和排毒策略的关键.
研究的目的:
- 以计算方式比较协调与含硫和的氨酸压素类似物.
- 分析结构,电子和机械因素在Hg (II) 与这些连接体的复合.
- 阐明与金属相互作用中的硫-对抗性.
主要方法:
- 高级密度功能理论 (DFT) 模拟. 高级密度功能理论 (DFT) 模拟.
- 分子动力学 (MD) 模拟.分子动力学 (MD) 模拟.
- 概念 DFT (CDFT) 和缩的福井函数分析.
主要成果:
- Hg-S和Hg-Se复合体表现出类似的协调几何和结合能.
- 与S-Hg-S相比,Se-Hg-Se桥梁表现出更大的电荷移位和协同性.
- 复合物具有显著较低的应变能量和反应激活障碍.
- 联体对金属协调具有更大的形状灵活性.
结论:
- 基于的配体表现出热力学和动力学偏好Hg (II) 结合,而不是硫类似物.
- 这种偏好与的较高柔软度,更大的极化性和减少复杂应变有关.
- 这些发现完善了对HSAB预测的对抗性的理解,并支持设计改进的化剂.
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