Semi-Empirical Quantum Chemistry Method for Pre-Polymerization Rational Design of Ciprofloxacin Imprinted Polymer and Adsorption Studies
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Data
2016-01-01
Autores
Marestoni, Luiz D. [UNESP]
Wong, Ademar [UNESP]
Feliciano, Gustavo T. [UNESP]
Marchi, Mary R. R. [UNESP]
Tarley, Cesar R. T.
Sotomayor, Maria D. P. T. [UNESP]
Título da Revista
ISSN da Revista
Título de Volume
Editor
Soc Brasileira Quimica
Resumo
It is well known that selectivity of molecularly imprinted polymers (MIPs) depends on adequate choice of functional monomer before the experimental synthesis. Computational simulation seems to be an ideal way to produce selective MIPs. In this work, we have proposed the use of semi-empirical simulation to obtain the best monomer able to strongly interact with ciprofloxacin. Twenty functional monomers were evaluated through semi-empirical quantum chemistry method and three MIPs were synthesized using the monomers acrylamide (M5), acrylic acid (M4) and 1-vinylimidazole (M16), yielding the maximum adsorption capacities of 282.0, 223.8 and 202.5 mu mol g(-1), respectively, as predicted by the computational simulation. From competitive adsorption studies in the presence of structurally similar compounds, the MIP synthesized with acrylamide was found to possess higher specific selectivity factors (S) if compared to non-imprinted polymer (NIP), thus indicating good recognition selectivity for the ciprofloxacin.
Descrição
Palavras-chave
molecularly imprinted polymers, antibiotic, adsorption isotherm
Como citar
Journal Of The Brazilian Chemical Society. Sao Paulo: Soc Brasileira Quimica, v. 27, n. 1, p. 109-118, 2016.