Abstract

Madi Fatiha, Khatmi Djameleddine and Largate Leila

The formation of inclusion complexes between zwitterionic phenylalanine and β cyclodextrin was theoretical studied by molecular mechanics using MM+ force field implemented in Hyperchem 7.5 software. In the present work we considered two modes to introduce the phenylalanine in the cyclodextrin cavity, A and B orientations. We were interested by the bimodal complexation and the chiral recognition of this inclusion. In the bimodal complexation study we found that Borientation in which the cycle is outside the cavity is more favorable with 0.443 kcal.mol-1 in vacuum for L.phenylanaline and 1.226 kcal.mol –1 for D. The best chirale recognition is given in B orientation it is of 0.674 kcal.mol-1 in vacuum and 1.397 kcal.mol-1 in water.

MM+; β-cyclodextrin; zwitterionic phenylanaline; chirale recognition; docking

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