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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. July 2006, Volume 5, Number 7, 376-386

Theoretical Study on the Inclusion of Allergens with β-Cyclodextrin and Randomly-Methylated-β-Cyclodextrin
Gauthier Decock, Sophie Fourmentin, David Landy, Georgiana Surpateanu, Patrick Decock, and Gheorghe Surpateanu
Internet Electron. J. Mol. Des. 2006, 5, 376-386

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Abstract:
Some compounds used in fragrance are suspected to be allergens and thus has to be extracted and analyzed. Since cyclodextrins are known to form inclusion complexes with a large variety of organic compounds, we have investigated the interactions occurring between two cyclodextrins and 21 compounds suspected to be allergens by a theoretical study. The computed complexation energies, ΔE, have been calculated for the inclusion of 21 allergens with β-cyclodextrin (βCD) and Randomly Methylated β-cyclodextrin (RAMEB). Our docking strategy involves four dummy atoms, two variable parameters and two regiochemical ways using MM3 method. The ΔE energies measured for the formation and stabilization of the inclusion complexes and the solvation energies calculated by AM1 (COSMO solvent field) allows the definition of the most probable structure in each pair of regioconformers, even if both forms may exist in solution in most cases. The complexation behaviors of βCD and RAMEB are analogous, but a slightly greater stabilization is generally obtained with RAMEB. A better recognition is also generally observed for cyclic allergens than for acyclic ones. The use of complexation and solvation energies as computed by the MM3 and AM1-COSMO methods could be considered as a measure of the inclusion ability of allergens in βCD and RAMEB, and allows the determination of the most stable conformer. The filling of the inner cyclodextrin cavity with the allergens seems to be a key factor for the recognition. According to the restrained range of stabilization that have been observed, it seems that all allergens could be complexed and thus extracted by cyclodextrins, especially the cyclic allergens and preferably with RAMEB.

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