Inclusion compounds between alpha-, beta- and gamma-cyclodextrins: iron II lactate: a theoretical and experimental study using diffusion coefficients and molecular mechanics

摘要

The inclusion compounds between iron II lactate and three different cyclodextrins (CDs) were studied by means of experimental and theoretical data. The importance of iron H in the human metabolism effort the necessity of a minimum concentration to the human life. Malnutrition is one great problem in social politics of many countries on the world. The, possibility to the development of novel medicines with the iron II species stable look for an increase on the efficiency for this kind of aid. Kinetics measurements confirm the possibility to stop the oxidation reaction. It was the first indication of efficient molecular encapsulation. Diffusion coefficient measurements were carried out by Taylor-Aris diffusion technique. The decrease of diffusion coefficients measured for iron H lactate when alone and forming the inclusion complexes was obtained for all hosts molecules used. Molecular Mechanics calculations were performed to elucidate the perfect arrange of iron II lactate inside CDs cavity. No great differences were obtained to the binding energy for the different hosts. Using the software HyperChem6.03v MM +, AMBER94 and OPLS Forced Fields for iron atom in two chemical environments (a) vacuum and (b) with addition of 250 water molecules (MM +.). The solvent treatment was decisive to the order of stability. This order was beta-CD > gamma-CD > alpha-CD, the same order of solubility in water. The results contained in this work confirm the possibility to protect iron H lactate against oxidation. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 18]