通过将疏水效应与键结合在水中的分子识别
Huan Yao1,2, Hua Ke1, Xiaobin Zhang3
1Department of Chemistry and Shenzhen Grubbs Institute , Southern University of Science and Technology , Shenzhen 518055 , China.
Journal of the American Chemical Society
|September 25, 2018
概括
合成受体现在可以选择性地结合水性分子,克服了超分子化学的重大挑战. 这项研究揭示了补充结和最佳分子体积是高结合亲和性和选择性的关键.
科学领域:
- 超分子化学
- 合成受体
- 分子识别
背景情况:
- 在水中选择性地识别水友分子是超分子化学的一个重大挑战.
- 在之前的研究中, 发现内功能化分子管具有令人惊的喜爱水友性客体.
- 在这种认识中,疏水效应和键的确切作用尚未完全理解.
研究的目的:
- 进行关于分子管与44个水友分子的结合行为的综合研究.
- 阐明疏水效应和键对选择性分子识别的贡献.
- 建立为水友分子制造选择性受体的设计原则.
主要方法:
- 具有约束力的研究涉及44个水友客体在水溶液中.
- 主要成分分析 (PCA) 以将结合强度与客体属性相关联.
- 分子动力学 (MD) 模拟以调查水位移和键相互作用.
主要成果:
- 结合强度与客体疏水性,体积,表面积和二极矩有较弱的相关性.
- 通过空腔水释放的疏水效应,有助于所有亲水客的结合.
- 在类似大小的水友分子中实现高选择性的关键因素是结.
结论:
- 最佳的客体设计需要互补的结位和足够的分子体积来排出空腔水而无固体障碍.
- 这些发现为设计水友分子选择性受体提供了经验准则.
- 一个"最适合"的客人用同步配置的分子管获得了10^6 M^-1的高结合常数.
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