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 journalArticlepeer-review

6 Citations (Scopus)
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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
Article number1763
Number of pages45
Issue number7
Publication statusPublished - 6 Jul 2021

Bibliographical note

Funding Information:
Acknowledgments: This work was performed by using the resources of the USFQ’s High Performance Computing System (HPC-USFQ). Computational resources and services were also provided by the Shared ICT Services Centre funded by the Vrije Universiteit Brussel, the Flemish Supercomputer Center (VSC) and FWO. FT wishes to acknowledge the VUB for support, among other through a Strategic Research Program awarded to his group.

Publisher Copyright:
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.

Copyright 2021 Elsevier B.V., All rights reserved.


  • DFT
  • complexation
  • nephrology
  • oxalates
  • phosphates


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