Aggregation of t10,c12 conjugated linoleic Acid in presence of natural and modified cyclodextrins. A physicochemical, thermal and computational analysis.

In this work the aggregation behavior of t10,c12 Conjugated linoleic acid (t10,c12-CLA) is presented for first time. The results show a c.m.c. of 25μM at pH 8 and 25°C. The encapsulation process with cyclodextrins (CDs) presented a 1:1 stoichiometry in all cases studied but the complexation constants were strongly dependent on the type of CDs used, the pH and temperature. Hydroxypropyl-beta-Cyclodextrin (HPβCD) was the best CD studied for encapsulating t10,c12-CLA. The resulting t10,c12-CLA-HPβCD complex showed a very high dependency on pH, which explains why a pK _a of 4.08 was found for first time, which was very close to the simulated value. Furthermore, the effect of temperature on the t10,c12-CLA-HPβCD was studied. The complexation constant (K _F ) showed an increase behavior with the temperature. In addition, molecular docking calculations provided further insights into how the different interactions influence the complexation constant. Finally, a comparative study with rumenic acid, an isomer, was carried out.
(Copyright © 2017 Elsevier B.V. All rights reserved.)