We
present here a detailed molecular-level understanding of the
interactions among surface-functionalized mesoporous SBA-15 silica
and pharmaceutical guests that influence macroscopic adsorption and
release behaviors. A model drug species, methylprednisolone sodium
succinate, was adsorbed on the surfaces of functionalized mesoporous
SBA-15 silica materials with different aminoalkyl species and without
or with C60 fullerene moieties. Zeta potential measurements
show that the electrostatic interactions among methylprednisolone
species and modified silica surfaces are important for the adsorption
and release of the methylprednisolone molecules. Complementary one
and two-dimensional (2D) solid-state 13C{1H}
NMR measurements provide evidence for specific intermolecular interactions
between adsorbed methylprednisolone species and different types of
functionalized silica surfaces. In particular, correlated 13C and 1H signal intensities from the methylprednisolone
alkyl moieties and the aminoalkyl groups of the functionalized silica
surfaces unambiguously establish their close (<1 nm) molecular
proximities and strong interactions. The molecular-level insights
are correlated with macroscopic adsorption and release behaviors of
methylprednisolone, providing detailed new understanding of the interactions
responsible for the high loadings and slow release of this important
pharmaceutical agent from surface-functionalized mesoporous materials.