Abstract
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.
Highlights
Molecular imprinting technology (MIT) is a new and emerging technique based on natural molecular recognition
MIT has been widely used in recent years in a great variety of areas to prepare the so-called molecular imprinted polymers (MIPs)
We focused our simulations on the dehydroimidazolium motif, a cationic ORMOSIL (DHI, Figure 1B), aimed at the sol-gel molecular imprinting of the carboxylate form of the non-steroidal anti-inflammatory drug ( ̆)-2-(P-Isobutylphenyl) propionic acid (Ibuprofen, IBU, Figure 1A)
Summary
Molecular imprinting technology (MIT) is a new and emerging technique based on natural molecular recognition. MITs are being studied and used in very different fields such as solid phase extraction, enantiomer separations, drug delivery, drug discovery, ligand binding assays, and to prepare synthetic receptors able to recognise and bind or release the template molecules, as well as within the new High Performance Liquid Chromatography (HPLC) matrix for selective detection and/or separation of drugs [1,2] These polymers are extensively used in the pharmaceutical area in order to develop and produce new and highly efficient pharmaceutical devices. MIPs have a great potential and a wide range of application
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