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Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen

REQUIMTE/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal
Authors to whom correspondence should be addressed.
Academic Editor: Humberto González-Díaz
Int. J. Mol. Sci. 2016, 17(7), 1083;
Received: 19 May 2016 / Revised: 9 June 2016 / Accepted: 28 June 2016 / Published: 7 July 2016
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In the past few years, the sol-gel polycondensation technique has been increasingly employed with great success as an alternative approach to the preparation of molecularly imprinted materials (MIMs). The main aim of this study was to study, through a series of molecular dynamics (MD) simulations, the selectivity of an imprinted silica xerogel towards a new template—the (±)-2-(P-Isobutylphenyl) propionic acid (Ibuprofen, IBU). We have previously demonstrated the affinity of this silica xerogel toward a similar molecule. In the present study, we simulated the imprinting process occurring in a sol-gel mixture using the Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA) force field, in order to evaluate the selectivity of this xerogel for a template molecule. In addition, for the first time, we have developed and verified a new parameterisation for the Ibuprofen® based on the OPLS-AA framework. To evaluate the selectivity of the polymer, we have employed both the radial distribution functions, interaction energies and cluster analyses. View Full-Text
Keywords: molecular dynamics; ibuprofen; molecular imprinting; xerogels; sol-gel; GROMACS; OPLS-AA molecular dynamics; ibuprofen; molecular imprinting; xerogels; sol-gel; GROMACS; OPLS-AA

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Concu, R.; Cordeiro, M.N.D.S. Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen. Int. J. Mol. Sci. 2016, 17, 1083.

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