In search of an efficient complexing agent for oxalates and phosphates: A quantum chemical study

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

Research output: Contribution to journalResearch Articlepeer-review

9 Scopus citations


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.

Original languageEnglish (US)
Article number1763
Issue number7
StatePublished - Jul 2021
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Chemical Engineering
  • General Materials Science


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