Fatty acid/β-cyclodextrin nanoparticles: thermal analyses and molecular modeling studies

Authors:
Daniel I. Hădărugă, Nicoleta G.. Hădărugă, Sorel Mureşan, Geza Bandur, Alfa X. Lupea, Virgil Păunescu, Adrian Riviş, Călin Tatu
Abstract:
The paper presents a study regarding the nanoencapsulation of the unsaturated fatty acids (oleic, linoleic, and linolenic acids) in β-cyclodextrin (βCD) and a correlation of the differential scanning calorimetry (DSC) analysis with the energetic data obtained by molecular mechanics modeling of the interaction. The interaction energy between the fatty acid and βCD was in the range of 1.8-8.4 kcal/mole (evaluated by DSC) and the formation of the complex was confirmed by corroboration of the DSC results with those from the theoretical studies. Most probable, the molecular inclusion compound have been formed by a hydrophobic interaction between the hydrophobic moiety of the acid and the inner cavity of the βCD and by H-bonds formation between the βCD hydroxyl groups and the corresponding rests from the carboxyl group, as revealed by the molecular modeling studies.
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