期刊
MATERIALS
卷 15, 期 4, 页码 -出版社
MDPI
DOI: 10.3390/ma15041357
关键词
mesoporous silica; DFT; nitrazepam; drug delivery systems
This study presents the first quantum mechanical investigation of the interactions between a model benzodiazepine drug, nitrazepam, and different models of amorphous silica surfaces. The results suggest that the adsorption of nitrazepam on amorphous silica is a highly exothermic process, accompanied by partial proton transfer from the surface to the drug, indicating a potential catalytic role of silica in the degradation reaction of benzodiazepines.
This work reports for the first time a quantum mechanical study of the interactions of a model benzodiazepine drug, i.e., nitrazepam, with various models of amorphous silica surfaces, differing in structural and interface properties. The interest in these systems is related to the use of mesoporous silica as carrier in drug delivery. The adopted computational procedure has been chosen to investigate whether silica-drug interactions favor the drug degradation mechanism or not, hindering the beneficial pharmaceutical effect. Computed structural, energetics, and vibrational properties represent a relevant comparison for future experiments. Our simulations demonstrate that adsorption of nitrazepam on amorphous silica is a strongly exothermic process in which a partial proton transfer from the surface to the drug is observed, highlighting a possible catalytic role of silica in the degradation reaction of benzodiazepines.
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