Surface interactions between ketoprofen and silica-based bio-materials as drug delivery system synthesized via Sol-Gel: a Molecular Dynamics Study

Biomaterial-based drug delivery systems for controlled drug release are drawing increasing attention thanks to their possible pharmaceutical and biomedical applications. It is important to control the local administration of drugs, especially when the drug exhibits problems to diffuse across biological barriers. Thus, in appropriate concentration, it would be released in situ reducing side effects due to interactions with the biological environment after implantation. A theoretical study based on Molecular Mechanics and Molecular Dynamics methods is performed to investigate possible surface interactions between the amorphous SiO2 surface and the ketoprofen molecules, an anti-inflammatory drug, considering the role of drug concentration. These theoretical results are compared with experimental data obtained analyzing, through Fourier Transform Infrared Spectroscopy (FT-IR), the interaction between the SiO2 amorphous surface and two percentages of ketoprofen drug entrapped in silica matrix obtained via sol-gel method and dried materials. The loaded drug in this amorphous bioactive materials forms hydrogen bonds with the silica surface as found in this theoretical study. The surface interactions are essential to have a new generation of biomaterials not only important for biocompatibility, with specific structural and functional properties, but also able to incorporate anti-inflammatory agents for release into the human body.