Montmorillonite as efficient carrier of gentamicin used for antibiotic treatment: comparison of MD simulations with experiments

The presented work shows the potential of a montmorillonite-based clay mineral (bentonite) to contribute to the development of novel antibiotic materials. In our knowledge, it is the first time the have been tested the intercalation of gentamicin molecules in montmorillonite as a drug delivery carriers for antibiotic treatment.Comparison of experimental measurements (XRD, TGA, DTA) with simulations (MD modelling) have provided a more detailed understanding of the geometry, organization of gentamicin molecules confined in the cationic clay. By MD simulations it has been possible obtain a further insight into the interactions between the organic guest and the clay framework in view to optimize the cationic exchange process.