Molecular Dynamics Approaches Dissect Molecular Mechanisms Underlying Methylene Blue-Glycosaminoglycan Interactions.

ABSTRACT: Glycosaminoglycans (GAGs) are a class of periodic anionic linear polysaccharides involved in a number of biologically relevant processes in the extracellular matrix via interactions with various types of molecules including proteins, peptides and small organic molecules. The metachromatic dye methylene blue (MB) is a GAG binding agent. This molecule possesses a tricyclic, monocationic phenothiazine ring system, while the terminal methyl groups attached to the nitrogen atoms bear the most positive charges of the cation and, therefore, represent potential binding sites for negatively charged GAGs. In this study, we rigorously explored molecular mechanisms underlying these interactions for several GAG types: heparin, heparan and chondroitin sulfates. We found that GAG-MB interactions are pred

SUBMITTER: Maszota-Zieleniak M 

PROVIDER: S-EPMC9105714 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature