阴离子覆盖的黄瓜内客分子的稳定揭示了受体部位的水化可以阻止结合
Suhang He1,2, Bing Huang3, Bohuai Xiao4
1School of Science, Constructor University, Campus Ring 1, 28759, Bremen, Germany.
与库库比图里尔 (CB5) 结合的大阴离子意外地通过去除水分子来增强疏水性客体结合. 这揭示了溶解水的硬质障碍,这对超分子化学和受体设计至关重要.
科学领域:
- 超分子化学 超分子化学
- 主机和客人的化学反应
- 物理化学 物理化学
背景情况:
- 金属离子对接到宏循环受体通常通过竞争性结合来减少客的亲和力.
- 溶解水分子对客体结合的固体影响在很大程度上被忽视了.
研究的目的:
- 为了研究性离子结合对库库比特[5]乌里尔 (CB5) 宿主-客房属性的作用.
- 探索溶解水在调节宏环受体内客结合亲和力的作用.
主要方法:
- 在各种金属离子的存在下,对疏水性客体 (甲,乙) 与甲[5]uril (CB5) 的结合性研究.
- 对结晶学数据进行统计分析,以确定在结时CB5的结构变化.
主要成果:
- 与CB5结合的大酸盐 (Rb+,Cs+) 增加了甲和乙结合的5-8倍,与预期相反.
- 像预测的那样,与CB5结合的较小的酸盐 (Na+) 降低了客的亲和力.
- 结晶学数据证实,大型子通过结合在门户处扩大CB5腔体积,从而取代水分子.
结论:
- 受体门口的溶解水可以对客体结合产生显著的硬质障碍.
- 酸的理性选择允许微调库库比图里尔的客结合亲和力.
- 这些发现与设计超分子催化剂和理解生物受体机制有关.
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