Conformational Search on the Lewis X Structure by Molecular Dynamic: Study of Tri- and PentasaccharideReport as inadecuate




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International Journal of Carbohydrate ChemistryVolume 2012 2012, Article ID 725271, 7 pages

Research ArticleLaboratory of Natural Products and Bio Actives, Department of Chemistry, Faculty of Sciences, Aboubakr Belkaid University, Tlemcen 13000, Algeria

Received 4 July 2011; Revised 7 October 2011; Accepted 12 October 2011

Academic Editor: Yuriy A. Knirel

Copyright © 2012 N. Khebichat et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Carbohydrates play vital roles in many biological processes, such as recognition, adhesion, and signalling between cells. The Lewis X determinant is a trisaccharide fragment implicated as a specific differentiation antigen, tumor antigen, and key component of the ligand for the endothelial leukocyte adhesion molecule, so it is necessary or essential to determine and to know their conformational and structural properties. In this work, conformational analysis was performed using molecular dynamics MD simulation with the AMBER10 program package in order to study the dynamic behavior of of the Lewis X trisaccharide β-D-Gal-1,4-α-L-Fuc-1,3-β-D-GlcNAc-OMe and the Lewis X pentasaccharide β-D-Gal-1,4-α-L-Fuc-1,3-β-D-GlcNAc-1,3-β-D-Gal-1,4-β-D-Glu-OMe in explicit water model at 300 K for 10 ns using the GLYCAM 06 force field.





Author: N. Khebichat, K. Nekkaz, and S. Ghalem

Source: https://www.hindawi.com/



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