Molecular Modeling Studies of the Binding Characteristics of Phosphates to Sevelamer Hydrochloride – Assessing a Novel Technique to Reduce Phosphates Contamination

R. Parker, A. A. Odukale, D. Fisher, C. Batich, E. Ross and J. Edwards
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R. Parker: Department of FAMU/FSU Industrial and Manufacturing Engineering, Tallahassee, FL, USA
A. A. Odukale: Department of Materials Science and Engineering University of Florida, Gainesville, FL, USA
D. Fisher: Department of Chemistry Florida A&M University, Tallahassee, FL, USA
C. Batich: Department of Materials Science and Engineering University of Florida, Gainesville, FL, USA
E. Ross: Department of Nephrology University of Florida, Gainesville, FL, USA
J. Edwards: Department of Chemistry Florida A&M University, Tallahassee, FL, USA

IJERPH, 2006, vol. 3, issue 2, 1-7

Abstract: Recent advances in the use of polymeric materials for the remediation of phosphate from aqueous systems, including biological environments, have prompted the use of computational techniques to determine which methods are feasible to model such complex systems and to model the mechanism of binding action. In particular, Sevelamer Hydrochloride (Renagel®) is used as our model polymer. A relatively simple system is constructed with a dimer of Sevelamer Hydrochloride and four phosphate ions used for capture. This work reports on molecular dynamics and Monte Carlo simulations used to determine average structure, and points of intermolecular interaction, and calculate changes in volume after the successful capture of phosphate in our model. Our resulting volume changes are of the order of 20-25%, in comparison to experimental swelling measurements on similar systems, which have an average swelling of 50-60% in aqueous media.

Keywords: Molecular modeling; Renagel; Sevelamer Hydrochloride (search for similar items in EconPapers)
JEL-codes: I I1 I3 Q Q5 (search for similar items in EconPapers)
Date: 2006
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