In vitro and in silico investigations of drug delivery via zeolite BEA

D. Fatouros, D. Douroumis, V. Nikolakis, S. Ntais, A. Moschovi, V. Trivedi, B. Khima, Marta Roldo, H. Nazar, Paul Cox

Research output: Contribution to journalArticlepeer-review


A combination of experiment and theory has been used to assess the potential use of the zeolite BEA as a drug delivery agent. Molecular dynamics (MD) has been used to examine the diffusion of two different drug molecules, salbutamol and theophylline, inside the zeolite BEA. MD shows that the two molecules display different diffusion behaviour, with the salbutamol molecule able to diffuse more freely than theophylline within the internal channel system of the zeolite . Several experimental techniques have been used to investigate the loading and release of the drug molecules from the BEA host . The results obtained support the observations from the modelling and suggest that modelling has an important role to play in screening zeolite –drug combinations prior to experimental investigation.
Original languageEnglish
Pages (from-to)7789-7794
Number of pages6
JournalJournal of Materials Chemistry
Issue number21
Publication statusPublished - 2011


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