Determination of interaction in the inclusion complex of zwitterionic phenylalanine and β-cyclodextrin: (molecular mechanics study)

Madi Fatiha, Khatmi Djameleddine and Largate Leila

Guelma University, Sciences and Engineering Faculty - 240 00 (Guelma)

ABSTRACT:

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.

KEYWORDS:

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

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Copy the following to cite this article: Fatiha M, Djameleddine K, Leila L. Determination of interaction in the inclusion complex of zwitterionic phenylalanine and β-cyclodextrin: (molecular mechanics study). Orient J Chem 2008;24(1).

Copy the following to cite this URL: Fatiha M, Djameleddine K, Leila L. Determination of interaction in the inclusion complex of zwitterionic phenylalanine and β-cyclodextrin: (molecular mechanics study). Available from: http://www.orientjchem.org/?p=11243