Recognition of 5-fluorouracil by thermosensitive magnetic surface molecularly imprinted microspheres designed using a computational approach

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.