Impact of calcium ions on the structural and dynamic properties of heparin oligosaccharides by computational analysis.
Comput Biol Chem
; 99: 107727, 2022 Aug.
Article
in En
| MEDLINE
| ID: mdl-35841830
ABSTRACT
Heparin (HP) belongs to glycosaminoglycans (GAGs), anionic linear polysaccharides composed of repetitive disaccharide units. They are key players in many biological processes occurring in the extracellular matrix and at the cell surface. GAGs are challenging molecules for computational research due to their high chemical heterogeneity, flexibility, periodicity, pseudosymmetry, predominantly electrostatics-driven nature of interactions with their protein partners and potential multipose binding. The molecular mechanisms underlying GAG interactions mediated by divalent ions, which are important for GAG binding to several proteins, are not well understood. The goal of this study was to characterize the binding of Ca2+ to two HP oligosaccharides of different lengths (dp10 and dp18, dp degree of polymerization) and their impact on HP conformational space and their dynamic behavior with the use of molecular dynamics (MD)-based approaches with two Ca2+ parameter sets. MD data suggested that the flexibility of the monosaccharides, the glycosidic linkages and ring puckering were not affected by the presence of Ca2+, in contrast to H-bond propensities and the calculated Rg for a fraction of the oligosaccharide populations in both dp10 and dp18. Moreover, the essential differences in the data obtained by using two Ca2+ parameter sets were reported.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Heparin
/
Calcium
Language:
En
Journal:
Comput Biol Chem
Journal subject:
BIOLOGIA
/
INFORMATICA MEDICA
/
QUIMICA
Year:
2022
Document type:
Article
Affiliation country:
Poland