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Molecular modeling to rationalize ligand-support interactions in affinity chromatography

Salvalaglio, M; Cavallotti, C; (2012) Molecular modeling to rationalize ligand-support interactions in affinity chromatography. Journal of Separation Science , 35 (1) pp. 7-19. 10.1002/jssc.201100595.

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Abstract

The development of rational design criteria for synthetic-ligand-based affinity chromatography requires a basic comprehension of all the factors influencing the binding capacity and selectivity of the stationary phase. In this work, molecular dynamics simulations are systematically used to investigate the impact of structural modifications of spacer and ligand on ligand-support interactions. The investigated ligands are characterized by a triazine core bi-functionalized with two amino acid side chains aimed at representing a range of hydrophobic/hydrophilic characters. As spacers both literature (1-2-diaminoethane and 1,4-substituted [1,2,3]-triazole) and speculative oligopeptidic molecules (Gly-[Ala]4-Gly, Gly-[Lys]4-Gly, and Gly-[Glu]4-Gly) have been considered to address the role of charges distribution, rigidity, and structural complexity. In this investigation, the spacer emerged as a key component: on the one hand, the choice of a proper spacer allows improving the hydrophilic character of the ligand-spacer adduct without compromising the structure of the affinity ligand, while on the other hand the use of structurally complex spacers induces spacer-support interactions that enhance the degree of solvation of the ligand regardless of its hydrophobic character. These findings suggest that the use of structured spacers could represent a viable pathway for tailoring the performances of affinity chromatography stationary phases.

Type: Article
Title: Molecular modeling to rationalize ligand-support interactions in affinity chromatography
Location: Germany
DOI: 10.1002/jssc.201100595
Publisher version: http://dx.doi.org/10.1002/jssc.201100595
Language: English
Keywords: Amino Acids, Chromatography, Affinity, Hydrophobic and Hydrophilic Interactions, Ligands, Molecular Dynamics Simulation, Molecular Structure, Oligopeptides, Triazines
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
URI: http://discovery.ucl.ac.uk/id/eprint/1532161
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