Small modifications of endo-functionalized cavities lead to large changes in molecular interaction in water  

作　　者：Song-Meng Wang Hao Nian Yan-Fang Wang Li-Shuo Zheng Yu-Tao Zheng Yi-Wei Dong Liping Huang Xiaoping Wang Wei Jiang Liu-Pan Yang 

机构地区：[1]Department of Chemistry,Southern University of Science and Technology,Shenzhen 518055,China [2]School of Pharmaceutical Science,Hengyang Medical School,University of South China,Hengyang 421001,China [3]School of Chemistry and Pharmaceutical Sciences,State Key Laboratory for Chemistry and Molecular Engineering of Medicinal Resources,Guangxi Normal University,Guilin 541004,China

出　　处：《Science China Chemistry》2025年第1期369-376,共8页中国科学(化学英文版)

基　　金：supported by the National Natural Science Foundation of China(21801125,22301127);the Guangdong Basic and Applied Basic Research Foundation(2022A1515110991);the Postdoctoral Fellowship Program of China Postdoctoral Science Foundation(GZC20230581);the China Postdoctoral Science Foundation(2023MD744188)。

摘　　要：Studying molecular recognition in aqueous environments is crucial for understanding biological processes.Herein,we present a series of N-doped endo-functionalized anthracene-based cavities by introducing inward-directed pyridine units.The subtle modifications can significantly affect the binding properties of these receptors,which is similar to the mutations in biological systems.Combining theoretical calculations and molecular recognition experiments demonstrated that these“mutations”have an impact on the hydrophobicity and charge distribution of the hosts,consequently significantly influencing molecular recognition.This is crucial for understanding the intricate mechanisms of molecular-level interactions in biological receptors.

关 键 词：host-guest interaction hydrophobic effect endo-functionalized cavity MUTATION PYRIDINE 

分 类 号：O62[理学—有机化学]