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.
journal_name
Int J Pharmjournal_title
International journal of pharmaceuticsauthors
Feenstra P,Brunsteiner M,Khinast Jdoi
10.1016/j.ijpharm.2012.03.049subject
Has Abstractpub_date
2012-07-15 00:00:00pages
26-32issue
1-2eissn
0378-5173issn
1873-3476pii
S0378-5173(12)00317-1journal_volume
431pub_type
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