Peter Feenstra, Michael Brunsteiner, Johannes Khinast
Institute for Process and Particle Engineering, Graz University of Technology, Graz, Austria.
International journal of pharmaceutics 2012 Jul 15The interaction between packaging materials and drug products is an important issue for the pharmaceutical industry, since during manufacturing, processing and storage a drug product is continuously exposed to various packaging materials. The experimental investigation of a great variety of different packaging material-drug product combinations in terms of efficacy and safety can be a costly and time-consuming task. In our work we used molecular dynamics (MD) simulations in order to evaluate the applicability of such methods to pre-screening of the packaging material-solute compatibility. The solvation free energy and the free energy of adsorption of diverse solute/solvent/solid systems were estimated. The results of our simulations agree with experimental values previously published in the literature, which indicates that the methods in question can be used to semi-quantitatively reproduce the solid-liquid interactions of the investigated systems. Copyright © 2012 Elsevier B.V. All rights reserved.
Peter Feenstra, Michael Brunsteiner, Johannes Khinast. Prediction of drug-packaging interactions via molecular dynamics (MD) simulations. International journal of pharmaceutics. 2012 Jul 15;431(1-2):26-32
PMID: 22521710
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