TY - JOUR
T1 - In search of an efficient complexing agent for oxalates and phosphates
T2 - A quantum chemical study
AU - Vekeman, Jelle
AU - Torres, Javier
AU - David, Cristina Eugenia
AU - Van de Perre, Els
AU - Wissing, Karl Martin
AU - Letavernier, Emmanuel
AU - Bazin, Dominique
AU - Daudon, Michel
AU - Pozdzik, Agnieszka
AU - Tielens, Frederik
N1 - 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.
PY - 2021/7
Y1 - 2021/7
N2 - 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.
AB - 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.
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U2 - 10.3390/nano11071763
DO - 10.3390/nano11071763
M3 - Research Article
C2 - 34361148
AN - SCOPUS:85109037274
SN - 2079-4991
VL - 11
JO - Nanomaterials
JF - Nanomaterials
IS - 7
M1 - 1763
ER -