The paper presents a theoretical study on the possibility to obtain stable rutin-fatty acid (palmitic, stearic) bioconjugate/cyclodextrin supramolecular systems by means of molecular modeling and docking experiments. Bioconjugates and cyclodextrins (α-, β-, and γ-cyclodextrin) were builded and conformationally analyzed by using HyperChem 5.1 package (molecular mechanics, MM+). The bioconjugate and cyclodextrin molecules, in minimal energy conformations, were oriented along the symmetry axis with fatty acid moiety to the primary or secondary face of cyclodextrin, at a distance of ~8Å between the gravity centres of the molecules; docking experiments were performed by using the same molecular mechanics program, and the most stable bioconjugate/cyclodextrin assemblies established from the interaction energy. The best results were obtained with the fatty acid moiety oriented to the secondary OH-groups face of cyclodextrins, with interaction energies between 18-35 kcal/mole, higher in the case of γ-cyclodextrin.
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