Modeling highly sulfated infernan

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.

Keywords: Glycosaminoglycan mimetics; Marine carbohydrates; Molecular dynamics simulations; Sulfated infernan.