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Int. J. Mol. Sci. 2014, 15(11), 20572-20584; doi:10.3390/ijms151120572

A Functional Monomer Is Not Enough: Principal Component Analysis of the Influence of Template Complexation in Pre-Polymerization Mixtures on Imprinted Polymer Recognition and Morphology

1
Bioorganic & Biophysical Chemistry Laboratory, Linnaeus University Centre for Biomaterials Chemistry, Linnaeus University, SE-391 82 Kalmar, Sweden
2
Department of Chemistry—BMC, Uppsala University, SE-751 23 Uppsala, Sweden
*
Author to whom correspondence should be addressed.
Received: 20 August 2014 / Revised: 22 October 2014 / Accepted: 31 October 2014 / Published: 10 November 2014
(This article belongs to the Section Molecular Recognition)
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Abstract

In this report, principal component analysis (PCA) has been used to explore the influence of template complexation in the pre-polymerization phase on template molecularly imprinted polymer (MIP) recognition and polymer morphology. A series of 16 bupivacaine MIPs were studied. The ethylene glycol dimethacrylate (EGDMA)-crosslinked polymers had either methacrylic acid (MAA) or methyl methacrylate (MMA) as the functional monomer, and the stoichiometry between template, functional monomer and crosslinker was varied. The polymers were characterized using radioligand equilibrium binding experiments, gas sorption measurements, swelling studies and data extracted from molecular dynamics (MD) simulations of all-component pre-polymerization mixtures. The molar fraction of the functional monomer in the MAA-polymers contributed to describing both the binding, surface area and pore volume. Interestingly, weak positive correlations between the swelling behavior and the rebinding characteristics of the MAA-MIPs were exposed. Polymers prepared with MMA as a functional monomer and a polymer prepared with only EGDMA were found to share the same characteristics, such as poor rebinding capacities, as well as similar surface area and pore volume, independent of the molar fraction MMA used in synthesis. The use of PCA for interpreting relationships between MD-derived descriptions of events in the pre-polymerization mixture, recognition properties and morphologies of the corresponding polymers illustrates the potential of PCA as a tool for better understanding these complex materials and for their rational design. View Full-Text
Keywords: molecularly imprinted polymer; molecular dynamics; molecular recognition; molecular imprinting; principal component analysis; chemometrics molecularly imprinted polymer; molecular dynamics; molecular recognition; molecular imprinting; principal component analysis; chemometrics
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Golker, K.; Karlsson, B.C.G.; Rosengren, A.M.; Nicholls, I.A. A Functional Monomer Is Not Enough: Principal Component Analysis of the Influence of Template Complexation in Pre-Polymerization Mixtures on Imprinted Polymer Recognition and Morphology. Int. J. Mol. Sci. 2014, 15, 20572-20584.

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