Abstract

The linear interaction energy (LIE) method was applied to the molecular-dynamics-simulation study of the interactions in water between β-cyclodextrin and two solvatochromic dyes derived from N,N-dimethylbarbituric acid, the 5-[(4-dimethylaminophenyl)methylene]- (1), and the 5-[bis(4-dimethylaminophenyl) methylene]-2,4,6-(1H,3H,5H)-pyrimidinetrione (2). Both compounds interact with β-CD by insertion of an aminophenyl ring into its hydrophobic cavity. Theoretical and spectral evidences point to a greater association of compound (1) than dye (2) with cyclodextrin in water. © Springer 2006.