Spectroscopic and Theoretical Approaches for the Determination of Heparin Saccharide Structure and the Study of Protein-Glycosaminoglycan Complexes in Solution

Glycosaminoglycans (GAGs), such as heparin and heparan sulphate, are a class of linear, anionic polysaccharides that constitute the carbohydrate component of proteoglycans. The structure of GAG complexes with proteins can reveal details of their mechanisms of action in living systems and help to design new pharmaceuticals. Molecular modelling together with nuclear magnetic resonance (NMR) and other spectroscopic techniques such as circular dichroism (CD) provide indispensable information on structure and dynamics of GAGs and their complexes. The present review focuses on applications of high-resolution NMR, CD and molecular modelling to the analysis of GAGs. The most advanced theoretical methods used at present in GAG research, density functional theory methods (DFT), are also discussed.