title: Prediction of drug-packaging interactions via molecular dynamics (MD) simulations.
abstract: The 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.
authors.affiliation: Institute for Process and Particle Engineering, Graz University of Technology, Graz, Austria.
authors.forename: Peter
authors.initials: P
authors.lastname: Feenstra
authors.forename: Michael
authors.initials: M
authors.lastname: Brunsteiner
authors.forename: Johannes
authors.initials: J
authors.lastname: Khinast
mesh_terms: D000327:Adsorption; D000475:Alkenes / Q000737:chemistry; D000975:Antioxidants / Q000737:chemistry; D004347:Drug Interactions; D004349:Drug Packaging; D006993:Hypnotics and Sedatives / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D010666:Phenylpropionates / Q000737:chemistry; D011126:Polypropylenes / Q000737:chemistry; D015742:Propofol / Q000737:chemistry; D012997:Solvents / Q000737:chemistry
chemical_list: D000475:Alkenes; D000975:Antioxidants; D006993:Hypnotics and Sedatives; D010666:Phenylpropionates; D011126:Polypropylenes; D012997:Solvents; D015742:Propofol