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

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, t...

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Main Authors:	Concu, Riccardo, Cordeiro, M. Natalia D. S.
Format:	Online
Language:	English
Published:	MDPI 2016
Online Access:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4964459/

id	pubmed-4964459
recordtype	oai_dc
spelling	pubmed-49644592016-08-03 Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen Concu, Riccardo Cordeiro, M. Natalia D. S. Article 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. MDPI 2016-07-07 /pmc/articles/PMC4964459/ /pubmed/27399685 http://dx.doi.org/10.3390/ijms17071083 Text en © 2016 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).
repository_type	Open Access Journal
institution_category	Foreign Institution
institution	US National Center for Biotechnology Information
building	NCBI PubMed
collection	Online Access
language	English
format	Online
author	Concu, Riccardo Cordeiro, M. Natalia D. S.
spellingShingle	Concu, Riccardo Cordeiro, M. Natalia D. S. Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen
author_facet	Concu, Riccardo Cordeiro, M. Natalia D. S.
author_sort	Concu, Riccardo
title	Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen
title_short	Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen
title_full	Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen
title_fullStr	Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen
title_full_unstemmed	Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen
title_sort	molecular dynamics simulation study of the selectivity of a silica polymer for ibuprofen
description	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.
publisher	MDPI
publishDate	2016
url	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4964459/
_version_	1613616818784567296

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

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