Effect of chondroitin 4-sulfate on the growth and morphology of calcium oxalate monohydrate: A molecular dynamics study

Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2015. Effect of chondroitin 4-sulfate on the growth and morphology of calcium oxalate monohydrate: A molecular dynamics study. Crystal Growth and Design 15 (9) , pp. 4438-4447. 10.1021/acs.cgd.5b00747

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Abstract

Classical molecular dynamics (MD) simulations were used to study the interaction of a dimer of chondroitin 4-sulfate (Ch4S) with the (100), (010), and (121̅) surfaces of the mineral calcium oxalate monohydrate (COM). The Ch4S glycosaminoglycan has been implicated in the modulation of the biomineralization process of kidney stones. MD simulations of the mineral surfaces and the disaccharide in the presence of solvent water allowed us to compute the adsorption energies of the saccharides on the COM surfaces. The calculations show that Ch4S interacts with COM principally through the sulfate, the carboxylate, and the carbonyl of the acetyl amine functional groups. The mode and strength of the interaction depend on the orientation of the disaccharide with respect to the surface and the ability of the Ch4S to replace the interactions of the water molecules that compete with the saccharide for adsorption sites on the COM surface. Ch4S binds more strongly to the (010) surface than the (100) surface, leading to a more pronounced [001]/[010] aspect ratio in the calculated crystal morphology.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	American Chemical Society
ISSN:	1528-7483
Last Modified:	31 Oct 2022 10:59
URI:	https://orca.cardiff.ac.uk/id/eprint/86958

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