{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:53:40Z","timestamp":1787028820528,"version":"build-2736575974"},"reference-count":53,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2022,2,12]],"date-time":"2022-02-12T00:00:00Z","timestamp":1644624000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>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\u2013drug 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.<\/jats:p>","DOI":"10.3390\/ma15041357","type":"journal-article","created":{"date-parts":[[2022,2,13]],"date-time":"2022-02-13T20:34:45Z","timestamp":1644784485000},"page":"1357","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Can Mesoporous Silica Speed Up Degradation of Benzodiazepines? Hints from Quantum Mechanical Investigations"],"prefix":"10.3390","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8522-9047","authenticated-orcid":false,"given":"Massimo","family":"Delle Piane","sequence":"first","affiliation":[{"name":"Department of Applied Science and Technology (DISAT), Politecnico di Torino, Corso Duca degli Abruzzi, 24, 10129 Torino, Italy"},{"name":"Dipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Universit\u00e0 degli Studi di Torino, Via Pietro Giuria, 7, 10125 Torino, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7248-2705","authenticated-orcid":false,"given":"Marta","family":"Corno","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Universit\u00e0 degli Studi di Torino, Via Pietro Giuria, 7, 10125 Torino, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,2,12]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0014-827X(98)00101-3","article-title":"Quality and Functionality of Excipients","volume":"54","author":"Pifferi","year":"1999","journal-title":"Farmaco"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"541","DOI":"10.1016\/S0014-827X(03)00079-X","article-title":"The safety of pharmaceutical excipients","volume":"58","author":"Pifferi","year":"2003","journal-title":"Farmaco"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"2404","DOI":"10.1021\/ct400073s","article-title":"Does dispersion dominate over H-bonds in drug-surface interactions? 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