A Novel Computational Approach for Development of Highly Selective Fenitrothion Imprinted Polymer: Theoretical Predictions and Experimental Validations

dc.creatorde Barros, LA
dc.creatorPereira, LA
dc.creatorCustodio, R
dc.creatorRath, S
dc.date2014
dc.dateAPR
dc.date2014-08-01T18:16:49Z
dc.date2015-11-26T17:56:31Z
dc.date2014-08-01T18:16:49Z
dc.date2015-11-26T17:56:31Z
dc.date.accessioned2018-03-29T00:40:10Z
dc.date.available2018-03-29T00:40:10Z
dc.identifierJournal Of The Brazilian Chemical Society. Soc Brasileira Quimica, v. 25, n. 4, n. 619, n. 628, 2014.
dc.identifier0103-5053
dc.identifier1678-4790
dc.identifierWOS:000333741500002
dc.identifier10.5935/0103-5053.20140009
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/76539
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/76539
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1291272
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionThe quality of molecularly imprinted recognition sites depend on the mechanisms and the extent of the functional monomer-template interactions present in the prepolymerization mixture. Thus, an understanding of the physical parameters governing these interactions is key for producing a highly selective molecularly imprinted polymer (MIP). In this paper, novel molecular modeling studies were performed to optimize the conditions for the molecular imprinting of fenitrothion. Four possible functional monomers were evaluated. Five porogenic solvents were investigated employing the polarizable continuum method. The MIP based in methacrylic acid (MAA-MIP) synthesized in the presence of toluene shown to be the most thermodynamically stable complex. Contrarily, MIP based in p-vinylbenzoic acid (PVB-MIP) had the lowest binding energy. According to the adsorption parameters fitted by the Langmuir-Freundlich isotherm, MAA-MIP presented twice the number of binding sites compared to PVB-MIP (103.35 and 53.77 mu mol g(-1), respectively).
dc.description25
dc.description4
dc.description619
dc.description628
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionCNPq [141618/2010-8]
dc.descriptionFAPESP [2007/02306-9]
dc.languageen
dc.publisherSoc Brasileira Quimica
dc.publisherSao Paulo
dc.publisherBrasil
dc.relationJournal Of The Brazilian Chemical Society
dc.relationJ. Braz. Chem. Soc.
dc.rightsaberto
dc.sourceWeb of Science
dc.subjectmolecularly imprinted polymer
dc.subjectmolecular modeling
dc.subjectGibbs free energy
dc.subjectfunctional monomer
dc.subjectsolvent effect
dc.subjectSolid-phase Extraction
dc.subjectAffinity Distributions
dc.subjectBinding Constants
dc.subjectHomovanillic-acid
dc.subjectRational Design
dc.subjectRecognition
dc.subjectOptimization
dc.subjectTomatoes
dc.subjectPlasma
dc.titleA Novel Computational Approach for Development of Highly Selective Fenitrothion Imprinted Polymer: Theoretical Predictions and Experimental Validations
dc.typeArtículos de revistas


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