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Recognition of 5‐fluorouracil by thermosensitive magnetic surface molecularly imprinted microspheres designed using a computational approach
Author(s) -
Zhang Li,
Chen Lin,
Zhang Huan,
Yang Yongzhen,
Liu Xuguang
Publication year - 2017
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.45468
Subject(s) - molecularly imprinted polymer , adsorption , monomer , polymer , stoichiometry , materials science , hydrogen bond , microsphere , molecular imprinting , chemical engineering , polymer chemistry , selective adsorption , chemistry , selectivity , molecule , catalysis , composite material , organic chemistry , engineering
Thermosensitive magnetic surface molecularly imprinted polymer microspheres based on thermosensitive monomer n ‐isopropylacrylamide (NIPAM) are applied for the recognition of 5‐fluorouracil (5‐FU). A computational analysis is used to predict the interaction sites between 5‐FU and NIPAM, the stoichiometry of the synthesis procedure, and the affinity of imprinted cavities toward 5‐FU. Due to hydrogen bond interactions, a stable complex configuration of 5‐FU and NIPAM shows a binding energy of −46.50 kJ/mol confirming the suitability of imprinting 5‐FU into thermosensitive polymer network. After optimization, the appropriate stoichiometry of 5‐FU to NIPAM is set to 1:4 during the preparation process. The simulated imprinted cavities show affinity toward 5‐FU, with a binding energy of −112.24 kJ/mol. A preliminary experimental evaluation for the drug recognition of thermosensitive magnetic surface molecularly imprinted polymer microspheres is made, obtaining an adsorption capacity of 21.72 mg/g at 25 °C. Pseudo‐second‐order kinetics well describes the adsorption process. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017 , 134 , 45468.