In Search of an Efficient Complexing Agent for Oxalates and Phosphates: A Quantum Chemical Study

Jelle Vekeman,Michel Daudon,Javier Torres,Els Van De Perre,Karl Martin Wissing,Agnieszka Pozdzik,Cristina Eugenia David,Emmanuel Letavernier,Frederik Tielens,Dominique Bazin

doi:10.3390/nano11071763

Abstract

Limiting gastrointestinal oxalate absorption is a promising approach to reduce urinary oxalate excretion in patients with idiopathic and enteric hyperoxaluria. Phosphate binders, that inhibit gastrointestinal absorption of dietary phosphate by the formation of easily excretable insoluble complexes, are commonly used as a treatment for hyperphosphatemia in patients with end-stage renal disease. Several of these commercially available phosphate binders also have affinity for oxalate. In this work, a series of metallic cations (Li+, Na+, Mg2+, Ca2+, Fe2+, Cu2+, Zn2+, Al3+, Fe3+ and La3+) is investigated on their binding affinity to phosphate and oxalate on one side and anionic species that could be used to administer the cationic species to the body on the other, e.g., acetate, carbonate, chloride, citrate, formate, hydroxide and sulphate. Through quantum chemical calculations, the aim is to understand the competition between the different complexes and propose possible new and more efficient phosphate and oxalate binders.

Highlights

Licensee MDPI, Basel, Switzerland.Kidney stone (KS) formation is a very frequent condition, with an estimated prevalence ranging from 9% to 13% in males and from 5.8% to 7.8% in females in western countries [1,2,3]
In order to identify efficient phosphate (PO4 3− ) and oxalate (− OOC-COO− ) binders, their respective complexes with various mono, di, and trivalent metal cations were considered in the present computational study, namely: Li+, Na+, Mg2+, Ca2+, Fe2+, Cu2+, Zn2+, Al3+, Fe3+ and La3+
It is tempting to look at the columns containing the oxalate and phosphate complexation energies and perceive the lowest one as best candidate for binding the respective anions

Summary

Introduction

Kidney stone (KS) formation is a very frequent condition, with an estimated prevalence ranging from 9% to 13% in males and from 5.8% to 7.8% in females in western countries [1,2,3]. Recurrent stone formation occurs in up to 50% of patients [4,5,6]. KS formation constitutes a significant source of morbidity and treatment-related costs [7]. From a physicochemical point of view, KSs are composed of both organic and inorganic crystals organized in aggregations of micrometre scale crystallites formed inside.

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