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

N. Khebichat, K. Nekkaz, S. Ghalem
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引用次数: 1

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.
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Lewis X结构的分子动力学构象研究:三糖和五糖的研究
碳水化合物在许多生物过程中起着至关重要的作用,如细胞间的识别、粘附和信号传导。Lewis X决定因子是一个三糖片段,作为特异性分化抗原、肿瘤抗原和内皮白细胞粘附分子配体的关键成分,因此确定和了解它们的构象和结构特性是必要的。在这项工作中,进行构象分析使用分子动力学(MD)模拟AMBER10程序包为了研究的动态行为的路易斯X三糖(β-D-Gal -(1,4) -(α-L-Fuc -(1,3) -β-D-GlcNAc-OMe)和路易斯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)在明确的水在300 K 10 ns模型使用GLYCAM 06力场。
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