Interaction of ornidazole with initial and functionalized silicas

The comprehensive studies using quantum chemical calculations and IR spectroscopy showed that the interaction of ornidazole with hydroxylated and functionalized silicas is due to the formation of hydrogen bonds between the oxygen atom of the silanol group of the silica surface and the hydrogen atom of the hydroxyl group of the ornidazole molecule. The highest adsorption energy of the ornidazole molecule is inherent in hydroxylated silica (-87.5 kJ/mol), slightly lower energy is noted for aminosilica (-58.9 kJ/mol), while silica with methyl groups on the surface has the lowest adsorption energy (-37.3 kJ/mol). The comparison of the IR spectra of nanocomposites obtained after the release of the active substance (ornidazole) for 24 h, made it possible to find out that the highest degree of release of ornidazole is characteristic of nanocomposites created on the basis of hydroxylated, aminated and partially methylated (the content of - CH3 groups on the surface is 30%) matrices. For nanocomposites based on methylated matrices (83 and 100%), a decrease in the degree of ornidazole release is observed. Considering the above, it can be assumed that the resulting nanocomposites can be used in the future as promising hybrid nanomaterials that can prolong the effect of traditional drugs.

Automated summary

Comprehensive studies using quantum chemical calculations and IR spectroscopy have shown that the interaction between ornidazole and hydroxylated and functionalized silicas is due to the formation of hydrogen bonds. The highest adsorption energy was observed for hydroxylated silica, followed by aminosilica and silica with methyl groups on the surface. Furthermore, nanocomposites based on hydroxylated, aminated, and partially methylated matrices exhibited the highest degree of release of ornidazole, while nanocomposites based on fully methylated matrices showed a decrease in the release degree.