Non-covalent interactions between drug molecules and silica-based materials have a significant influence on the kinetics of release process and toxicology effects. Intermolecular interactions between Ketoprofen molecules and the silica matrix in the hybrids system synthetized by sol-gel process for drug delivery can be studied at atomistic level using Molecular Mechanics (MM) and Molecular Dynamics (MD) methods. Non-covalent interactions between ketoprofen molecules and Silica surface and possible self-aggregation process that can occur at higher drug concentration may play an important role in improving or reducing the bioavailability. The aim of this work is to synthesize by sol-gel process a system composed by SiO2 glass and ketoprofen, anti-inflammatory drug. Two percentage of drug (5 and 15 wt%) were entrapped in Silica matrix via sol-gel method and dried materials were analysed through Fourier transformed infrared spectroscopy (FTIR), simultaneous DSC/TGA analysis. The drug loaded amorphous bioactive materials were studied in terms of their drug release kinetics. A theoretical study based on MM and MD simulations is performed to investigate possible surface interactions between the silica-based surface and the ketoprofen drug molecules both at small and higher concentration for useful comparison with experimental data.

Synthesis by Sol-Gel process of Silica/Ketoprofen hybrids system: thermal characterization, surface interactions study and drug delivery

Michelina Catauro
;
Antonio D’angelo;
2021

Abstract

Non-covalent interactions between drug molecules and silica-based materials have a significant influence on the kinetics of release process and toxicology effects. Intermolecular interactions between Ketoprofen molecules and the silica matrix in the hybrids system synthetized by sol-gel process for drug delivery can be studied at atomistic level using Molecular Mechanics (MM) and Molecular Dynamics (MD) methods. Non-covalent interactions between ketoprofen molecules and Silica surface and possible self-aggregation process that can occur at higher drug concentration may play an important role in improving or reducing the bioavailability. The aim of this work is to synthesize by sol-gel process a system composed by SiO2 glass and ketoprofen, anti-inflammatory drug. Two percentage of drug (5 and 15 wt%) were entrapped in Silica matrix via sol-gel method and dried materials were analysed through Fourier transformed infrared spectroscopy (FTIR), simultaneous DSC/TGA analysis. The drug loaded amorphous bioactive materials were studied in terms of their drug release kinetics. A theoretical study based on MM and MD simulations is performed to investigate possible surface interactions between the silica-based surface and the ketoprofen drug molecules both at small and higher concentration for useful comparison with experimental data.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11591/465948
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