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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
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB). (Linnaeus Ctr Biomat Chem, BMC;BBCL)ORCID-id: 0000-0002-0413-2735
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB). (CCBG;PPL;Linnaeus Ctr Biomat Chem, BMC)ORCID-id: 0000-0002-7392-0591
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB). (Linnaeus Ctr Biomat Chem, BMC)
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB). Uppsala University. (Linnaeus Ctr Biomat Chem, BMC;BBCL)ORCID-id: 0000-0002-0407-6542
2014 (engelsk)Inngår i: International Journal of Molecular Sciences, ISSN 1422-0067, E-ISSN 1422-0067, Vol. 15, nr 11, s. 20572-20584Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2014. Vol. 15, nr 11, s. 20572-20584
Emneord [en]
molecularly imprinted polymer, molecular dynamics, molecular recognition, molecular imprinting, principal component analysis, chemometrics
HSV kategori
Forskningsprogram
Kemi, Organisk kemi
Identifikatorer
URN: urn:nbn:se:lnu:diva-39134DOI: 10.3390/ijms151120572ISI: 000345529200072Scopus ID: 2-s2.0-84910128229OAI: oai:DiVA.org:lnu-39134DiVA, id: diva2:781075
Tilgjengelig fra: 2015-01-15 Laget: 2015-01-15 Sist oppdatert: 2018-11-02bibliografisk kontrollert

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