Theoretical study of flavonoids and proline interactions.: Aqueous and gas phases

Flavonoids are polyphenolic compounds found in all land plants and in plant-related foods. These compounds have many positive effects, and the interaction with proline aminoacid is one of the most important characteristics. The present work shows the results of the application of the multiple minima hypersurfaces procedures, in the study of the interactions of flavonoid monomers (catechin and robinetinidin) with proline. These results are compared with experimental and classical theoretical results reported in the available literature. The most important results of this work are related with the conformations of monomers in these interactions, the preferential position of interactions and the thermodynamic stability of these complexes. All the results are successfully compared in both, gas and aqueous phases. (C) 2003 Elsevier Science B.V. All rights reserved.