AI Article Synopsis
- This study investigates the interactions between the benzodiazepine drug nitrazepam and different models of amorphous silica surfaces, important for drug delivery purposes.
- The research aims to determine whether these silica-drug interactions may promote the degradation of the drug, potentially affecting its pharmaceutical efficacy.
- The findings reveal that the adsorption of nitrazepam on amorphous silica is highly exothermic and involves partial proton transfer, suggesting silica could act as a catalyst in the degradation of benzodiazepines.
Article Abstract
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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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8875265 | PMC |
| http://dx.doi.org/10.3390/ma15041357 | DOI Listing |
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