title: Computational predictions and experimental affinity distributions for a homovanillic acid molecularly imprinted polymer.
abstract: Density Functional Theory calculations have been used to select, among a set of chemicals traditionally used in the formulation of non-covalent molecularly imprinted polymers (MIPs), the best functional monomer and porogenic solvent for the construction of a recognition element for the dopamine metabolite homovanillic acid (HVA). Theoretical predictions were confirmed through batch binding assays and voltammetric detection. The computational method predicts that trifluoromethacrylic acid and toluene are the monomer and solvent rendering the highest stabilization energy for the pre-polymerization adducts. HVA-MIP prepared using this formulation gives rise to a binding isotherm that is accurately modelled by the Freundlich isotherm. The binding properties of this polymer were estimated using affinity distribution analysis. An apparent number of sites of 13 micromol g(-1) with an average affinity constant of 2 x 10(4) M(-1) was obtained in the concentration window studied.
authors.affiliation: Departamento de Química Física y Analítica, Universidad de Oviedo, Julián Clavería, 8. 33006 Oviedo, Spain.
authors.forename: Yolanda
authors.initials: Y
authors.lastname: Diñeiro
authors.forename: M Isabel
authors.initials: MI
authors.lastname: Menéndez
authors.forename: M Carmen
authors.initials: MC
authors.lastname: Blanco-López
authors.forename: M Jesús
authors.initials: MJ
authors.lastname: Lobo-Castañón
authors.forename: Arturo J
authors.initials: AJ
authors.lastname: Miranda-Ordieres
authors.forename: Paulino
authors.initials: P
authors.lastname: Tuñón-Blanco
mesh_terms: D000179:Acrylates / Q000737:chemistry*; D000327:Adsorption; D020099:Coated Materials, Biocompatible / Q000737:chemistry*; D003198:Computer Simulation; D006719:Homovanillic Acid / Q000737:chemistry*; D008422:Materials Testing; D008956:Models, Chemical; D008958:Models, Molecular; D011108:Polymers / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D000179:Acrylates; D020099:Coated Materials, Biocompatible; D011108:Polymers; C035956:methyl acrylate; D006719:Homovanillic Acid