Modeling highly sulfated infernan

IF 3.4 3区化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY

Carbohydrate Research Pub Date : 2026-01-01 Epub Date: 2025-11-17 DOI:10.1016/j.carres.2025.109759

Jacob A. Clark , Agata Zykwinska , Sylvia Colliec-Jouault , Sergey A. Samsonov

引用次数: 0

Abstract

Sulfated glycosaminoglycans (GAGs) are a large family of linear and highly negatively charged polysaccharides with many roles in tissue structure and physiology. Interest in glycosaminoglycans and molecules with mimetic properties has led to the discovery of a number of exopolysaccharides (EPS), such as the highly sulfated infernan (Inf_HS). Understanding of the bioactivity of these molecules depends on their structural features. Here, we constructed and simulated a model of Inf_HS, aiming to characterize its molecular properties. We observed increased intramolecular interactions as additional repeating units were added to the model, alongside folding of the structure. The branched structure and high sulfation also lead to a more pronounced polarization around the molecule in comparison to linear sulfated glycosaminoglycans. The findings demonstrate the unique properties of Inf_HS and provide a rationale for understanding its bioactivity.

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模拟高硫酸盐含量的菊苣。

磺化糖胺聚糖（GAGs）是一大类带高度负电荷的线性多糖，在组织结构和生理上具有多种作用。对糖胺聚糖和具有模拟性质的分子的兴趣导致了许多外多糖（EPS）的发现，例如高硫酸化的菊苣多糖（InfHS）。了解这些分子的生物活性取决于它们的结构特征。在此，我们构建并模拟了一个InfHS模型，旨在表征其分子特性。我们观察到，随着额外的重复单元被添加到模型中，以及结构的折叠，分子内相互作用增加。与线性磺化糖胺聚糖相比，支链结构和高磺化也导致分子周围更明显的极化。这些发现证明了InfHS的独特特性，并为了解其生物活性提供了理论依据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Carbohydrate Research 化学-生化与分子生物学

CiteScore

5.00

自引率

3.20%

发文量

183

审稿时长

3.6 weeks

期刊介绍： Carbohydrate Research publishes reports of original research in the following areas of carbohydrate science: action of enzymes, analytical chemistry, biochemistry (biosynthesis, degradation, structural and functional biochemistry, conformation, molecular recognition, enzyme mechanisms, carbohydrate-processing enzymes, including glycosidases and glycosyltransferases), chemical synthesis, isolation of natural products, physicochemical studies, reactions and their mechanisms, the study of structures and stereochemistry, and technological aspects. Papers on polysaccharides should have a "molecular" component; that is a paper on new or modified polysaccharides should include structural information and characterization in addition to the usual studies of rheological properties and the like. A paper on a new, naturally occurring polysaccharide should include structural information, defining monosaccharide components and linkage sequence. Papers devoted wholly or partly to X-ray crystallographic studies, or to computational aspects (molecular mechanics or molecular orbital calculations, simulations via molecular dynamics), will be considered if they meet certain criteria. For computational papers the requirements are that the methods used be specified in sufficient detail to permit replication of the results, and that the conclusions be shown to have relevance to experimental observations - the authors'' own data or data from the literature. Specific directions for the presentation of X-ray data are given below under Results and "discussion".