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Computational predictions and experimental affinity distributions for a homovanillic acid molecularly imprinted polymer

Author:
Diñeiro García, YolandaUniovi authority; Menéndez, M. Isabel; Blanco López, María del CarmenUniovi authority; Lobo Castañón, María JesúsUniovi authority; Miranda Ordieres, Arturo JoséUniovi authority; Tuñón Blanco, PaulinoUniovi authority
Subject:

Molecularly imprinted polymers

Computational design

Homovanillic acid

Binding isotherms

Publication date:
2006
Editorial:

Elsevier

Publisher version:
http://dx.doi.org/10.1016/j.bios.2006.03.027
Citación:
Biosensors and Bioelectronics 22(3), p. 364-371 (2006); doi:10.1016/j.bios.2006.03.027
Descripción física:
p. 364-371
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

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

URI:
http://hdl.handle.net/10651/32588
ISSN:
0956-5663
DOI:
10.1016/j.bios.2006.03.027
Patrocinado por:

This research was supported by the Spanish Government, MCYT project number CTQ2005-01376. Y.D. thanks the Spanish MCYT for a FPU grant.

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