Molecular Modeling of Chemicals Products Inhibitors of Growth Struvite Crystal

Abstract

Struvite (MgNH4PO46H2O) crystals were produced by infection associated with urea generating organisms. The aim of this study is to examine the interactions between the enzyme urease and two inhibitors, the first is an inhibitor monoatomic: Aluminum and the second is a polyatomic: Citrate by the methods of molecular modeling: molecular mechanics, molecular dynamics (MM+, AMBER) and molecular docking (FleX). Supersaturated solutions induce crystallization by nucleation and subsequent crystal growth .The mechanisms for the formation of calcium phosphate urinary stones are still not understood. Chemicals product has been studied extensively as inhibitors and has been observed in the attachment of crystals to in vitro study. As a complement we have using an electron microscope Hitachi TM1000, we examined specimens of crystals struvite. The various figures show a set of grains of sizes of the order of 20 μm. The majority of these particles present regular forms. This suggests the crystal growing. This result to an alteration in the expression of these faces and the development of a characteristic architectural struvite morphology. Similar changes were observed in the presence of identical concentrations of citrate acid, and Alluminuium,emphasizing the unique interaction of phosphocitrate with the struvite crystal.