title: Scanning electron microscopy and molecular modeling of inhibition of calcium oxalate monohydrate crystal growth by citrate and phosphocitrate.
abstract: Binding of citrate and phosphocitrate to calcium oxalate monohydrate crystals has been studied using scanning electron microscopy (SEM) and molecular modeling. Phosphocitrate structure has been resolved using low temperature X-ray analysis and ab initio computational methods. The (-1 0 1) crystal surface of calcium oxalate monohydrate is involved in binding of citrate and phosphocitrate, as shown by SEM and molecular modeling. Citrate and phosphocitrate conformations and binding energies to (-1 0 1) faces have been obtained and compared to binding to another set of calcium-rich planes (0 1 0). Difference in inhibitory properties of these compounds has been attributed to better coordination of functional groups of phosphocitrate with calcium ions in (-1 0 1). Relevance of this study to design of new calcium oxalate monohydrate inhibitors is discussed.
authors.affiliation: Department of Chemistry, University of South Alabama, Mobile 36688, USA.
authors.forename: A
authors.initials: A
authors.lastname: Wierzbicki
authors.forename: C S
authors.initials: CS
authors.lastname: Sikes
authors.forename: J D
authors.initials: JD
authors.lastname: Sallis
authors.forename: J D
authors.initials: JD
authors.lastname: Madura
authors.forename: E D
authors.initials: ED
authors.lastname: Stevens
authors.forename: K L
authors.initials: KL
authors.lastname: Martin
mesh_terms: D002129:Calcium Oxalate / Q000737:chemistry*; D002951:Citrates / Q000737:chemistry*; D019343:Citric Acid; D003198:Computer Simulation; D003460:Crystallization; D018360:Crystallography, X-Ray; D008855:Microscopy, Electron, Scanning; D008958:Models, Molecular
chemical_list: D002951:Citrates; C014148:phosphocitrate; D002129:Calcium Oxalate; D019343:Citric Acid