Interaction of ornidazole with initial and functionalized silicas

[Display omitted] •Intermolecular interaction of nanomaterials in drug delivery nanosystems.•Quantum chemical calculations of ornidazole with silica carriers interaction.•The hydrogen bonds and dispersion interactions in drugs of prolonged action. The comprehensive studies using quantum chemical cal...

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Published in:	Applied surface science Vol. 580; p. 152218
Main Authors:	Gaidai, Alina R., Vakuliuk, Polina V., Demianenko, Eugeniy M., Kozakevych, Roman B., Murlanova, Tetiana V., Furtat, Iryna M., Lobanov, Victor V., Tertykh, Valentin A., Golub, Alexander A.
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01-04-2022
Subjects:	Density functional theory (DFT) Functionalized silicas Hybrid nanocomposites IR spectroscopy Ornidazole Quantum-chemical calculations Functionalized silicas S-CH3-30%-O S-CH3-83 S-CH3-30 IR spectroscopy Ornidazole Density functional theory (DFT) O Hybrid nanocomposites S-CH3-83%-O S (silica) S-O S-NH2 S-NH2-O Quantum-chemical calculations S-CH3-100 S-CH3-100%-O
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Summary:	[Display omitted] •Intermolecular interaction of nanomaterials in drug delivery nanosystems.•Quantum chemical calculations of ornidazole with silica carriers interaction.•The hydrogen bonds and dispersion interactions in drugs of prolonged action. 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.
ISSN:	0169-4332 1873-5584
DOI:	10.1016/j.apsusc.2021.152218