Issue 17, 2023

A molecular understanding of citrate adsorption on calcium oxalate polyhydrates

Abstract

Calcium oxalate precipitation is a common pathological calcification in the human body, whereby crystallite morphology is influenced by the chelating properties of biological ions such as citrate. It has been suggested that citrate could steer oxalate formation towards its dihydrated form and away from the monohydrated form, which was identified as a major cause for disease. To assess the influence of the citrate ion on the resulting calcium oxalate, surface energies were calculated at the dispersion-corrected density functional level of theory for both monohydrated and dihydrated calcium oxalate. Different adsorption geometries were considered by varying the attacking angle of citrate as well as by considering the citrate ion on top of an adsorbed water layer or penetrating the water layer. The obtained results were compared to ab initio molecular dynamics simulations and experimental scanning electron microscope images. A strong preference for citrate adsorption on calcium oxalate dihydrate was observed, suggesting medical applications for the treatment of such pathological calcifications.

Graphical abstract: A molecular understanding of citrate adsorption on calcium oxalate polyhydrates

Article information

Article type
Paper
Submitted
23 Sep 2022
Accepted
06 Apr 2023
First published
17 Apr 2023

Phys. Chem. Chem. Phys., 2023,25, 12148-12156

A molecular understanding of citrate adsorption on calcium oxalate polyhydrates

Y. Su, J. Vekeman, F. S. Brigiano, E. P. Hessou, Y. Zhao, D. Sorgeloos, M. Raes, T. Hauffman, K. Li and F. Tielens, Phys. Chem. Chem. Phys., 2023, 25, 12148 DOI: 10.1039/D2CP04451J

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