Journal
JOURNAL OF APPLIED POLYMER SCIENCE
Volume 134, Issue 43, Pages -Publisher
WILEY
DOI: 10.1002/app.45468
Keywords
drug delivery systems; molecular recognition; theory and modeling
Categories
Funding
- National Natural Science Foundation of China [U1610255, U1607120]
- Shanxi Provincial Key Innovative Research Team in Science and Technology [201605D131045-10]
- Natural Science Foundation of Shanxi Province [2014011016-7]
- International cooperation project of Shanxi Province [2015081045]
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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 degrees C. Pseudo-second-order kinetics well describes the adsorption process. (c) 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45468.
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