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Study on the interaction of uranyl with sulfated beta‐cyclodextrin by affinity capillary electrophoresis and molecular dynamics simulation
Author(s) -
Li Linnan,
Zhang Yiding,
Li Xianjiang,
Shen Sensen,
Huang Hexiang,
Bai Yu,
Liu Huwei
Publication year - 2016
Publication title -
electrophoresis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.666
H-Index - 158
eISSN - 1522-2683
pISSN - 0173-0835
DOI - 10.1002/elps.201600074
Subject(s) - uranyl , chemistry , aqueous solution , capillary electrophoresis , molecular dynamics , molecule , cyclodextrin , ion , intermolecular force , binding energy , crystallography , inorganic chemistry , computational chemistry , chromatography , organic chemistry , physics , nuclear physics
The study on sulfated beta‐cyclodextrin binding to uranyl ion helps to get a better understanding of uranyl compounds’ intermolecular interaction mechanism and facilitates the structure‐based design of uranyl binding molecules. Here we investigated the electromigration of the inclusion complex by using affinity capillary electrophoresis in acidic solution. The binding constant was determined to be log K = 2.96 ± 0.02 ( R 2 = 0.996) through nonlinear regression approach. The possible configurations and structural features of the inclusion complex were further studied by molecular dynamics simulation. The results suggest the distinctions of coordination environment and hydration compared with bare uranyl ion in aqueous solution. Thus, two water oxygen atoms coordinated with uranyl in the first hydration shell at 2.55 angstrom instead of five in the same distance range. The binding free energy was calculated as –12.10 ± 1.46 kcal/mol by means of thermodynamic perturbation method. The negative value indicates that the process of S‐β‐CD capture uranyl ion in the aqueous media is spontaneous.