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Interaction between Apocynin Dimer and Cyclodextrin

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Abstract

In this work, it was studied the process of interaction between the Apocynin Dimer (DiApocynin -DiApo) and , or Cyclodextrin (CD). All processes were described considering the translational and rotational movements. The translational movement was considered along the z-axis followed by simultaneous rotational (circular) movements (from 0 to 360 o in intervals of 1.0 o ) of the Apocynin Dimer around its center of mass. It were generated molecular stru tures i these pro esses a d the al ulatio s o er i g the o for atio al a al sis of , and -CD DiApo were carried out using the PM3 semiempirical methodology. To the most sta le ole ular stru tures to , , -CD, a ordi g to statisti al ther od a i a al sis, were obtained the interaction energies of -5,251; -63,012 e -65,637 kJ.mol -at ONIOM2(B3LYP/6-31G(d):PM3) level of theory, respectively.

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