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Determination of the intermolecular interactions in -cyclodextrin / histidine inclusion complex: molecular mechanics study

Madi Fatiha, Djameleddine Khatmi*

The formation of inclusion complexes between histidine amino acid and  cyclodextrin was theoretical studied bymolecular mechanics usingMM+ force field implemented in Hyperchem7.5 software. Thus, we considered two modes to introduce the amino acid in the cyclodextrin cavity, namedA and B orientations.We will be interested by the bimodal complexation and the chiral recognition. In the bimodal complexation studywe found that B orientation in which the cycle part is outside the cavity is more favorable of 1.97 kcal.mol-1 in vacuum and of 12.03 kcal.mol -1 in water than A orientation. Furthermore, for the chiral recognition the A orientation in which the cycle is totally embedded in the cyclodextrin cavity is more favorable of 7.75 kcal.mol-1 in vacuumand 30.92 kcal.mol-1 inwater than B orientation.