title: Crystal growth and molecular modeling studies of inhibition of struvite by phosphocitrate.
abstract: The inhibition by phosphocitrate of struvite crystal formation and growth has been examined in the present study. Crystal growth in a gel matrix was controlled by phosphocitrate in a dose-dependent manner. The effects of inhibition were followed using scanning electron microscopy, optical microscopy, and single crystal X-ray analysis. The presence of phosphocitrate induced very strong, crystal face specific inhibition of struvite, leading to total cessation of crystal growth when sufficient concentration of the inhibitor was made available. Crystal growth studies and results from molecular modeling indicated strong affinity of phosphocitrate to (101) faces of struvite. This in turn led to an alteration in the expression of these faces and the development of a characteristic arrowhead struvite morphology. Similar changes were not observed in the presence of identical concentrations of citrate, acetohydroxamic acid, and N-sulfo-2 amino tricarballylate (an analog of phosphocitrate), emphasizing the unique interaction of phosphocitrate with the struvite crystal lattice.
authors.affiliation: Department of Chemistry, University of South Alabama, Mobile, Alabama 36688, USA.
authors.forename: A
authors.initials: A
authors.lastname: Wierzbicki
authors.forename: J D
authors.initials: JD
authors.lastname: Sallis
authors.forename: E D
authors.initials: ED
authors.lastname: Stevens
authors.forename: M
authors.initials: M
authors.lastname: Smith
authors.forename: C S
authors.initials: CS
authors.lastname: Sikes
mesh_terms: D002951:Citrates / Q000494:pharmacology*; D003198:Computer Simulation; D003461:Crystallography; D018360:Crystallography, X-Ray; D017616:Magnesium Compounds / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D008958:Models, Molecular; D010710:Phosphates / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D000069877:Struvite
chemical_list: D002951:Citrates; D017616:Magnesium Compounds; D010710:Phosphates; C014148:phosphocitrate; D000069877:Struvite