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Theoretical calculations on conformations of bile-acid based dimers. Interactions with ibuprofen
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1  Departamento de Química Física, Facultad de Ciencias, Universidad de Santiago de Compostela, Avda. Alfonso X El Sabio s/n, 27002 Lugo, Spain

Abstract: An AM1 semiempirical method (Gaussian 03) was used to perform molecular structure optimizations in gas phase of two tail-to-tail bile acid-based dimers by an isophthalic acid bridge. The method was also used to study the interactions with the potential guest ibuprofen with the idea of applicative results.