Molecular Modeling of Chemicals Products Inhibitors of Growth Struvite Crystal

Abstract

Struvite (MgNH4PO46H2O) crystals were produced by infection associated with urea generating organ- isms.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 prod- uct 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

Prevention of Crystallization in Stones Infection by Chemical Inhibitors

“…Qualitatively, we can say that the crystals present an axis of rotation of order 2, from where the possibility that crystals belong to the monoclinic system. Some crystals of size 20 µm are in the center of a concretion which seems of amorphous structure on all the scales and the crucial role of which is to stop the growth of the initial crystal [7].…”

Isolation, Characterization, Molecular Docking and in vitro Studies of Inhibitory Effect on the Growth of Struvite Crystal Derived from Melia dubia Leaf Extract

“…Initially, C chain was chosen for the interaction and it is prepared by removing water molecules, small molecules and the two chains A and B from the trimer. The resulted C chain has the amino acids forming the active sites with the aim mainly to study the mode of interactions between the enzyme urease and rutin inhibitor (polyatomic) [13].…”

“…But, their exact mechanism in the inhibition of struvite due to the lead bioactive principles is still unknown. Furthermore, molecular docking on struvite crystal was studied by only a few chemically synthesized compounds like β-mercaptoethanol, citrate and aluminum [13], etc. Thus, this research was aimed to study the inhibition potential of rutin flavonoid isolated from Melia dubia leaf on struvite stone by in vitro analysis along with molecular docking studies.…”