Abstract
Organic and Medicinal chemistry international Journal is an open access journal that is committed to publish the papers on various topics of chemistry, especially synthetic organic chemistry, and pharmacology and various other biological specialties
Highlights
Infection lithiasis are composed primarily of magnesium ammonium phosphate hexahydrate (MgNH4PO46H2O) but may, in addition, contain calcium phosphate in the form of carbonate apatite (Ca10[PO4]6CO3) [1,2]
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)
Ions Al (III) exert their action directly on the crystals blocking the growth sites located on their surface and prevent their dissolution process, when present in low concentrations .Comparing the two complexes formed,we can say that the complex polyatomic inhibitor is more stable than the complex of the inhibitor because the interactions between the inhibitor polyatomic (Citrate) which comprises several pairs donors and receiver of the enzyme is much more than the monatomic inhibitor (Al) which is one lone pair
Summary
Infection lithiasis are composed primarily of magnesium ammonium phosphate hexahydrate (MgNH4PO46H2O) but may, in addition, contain calcium phosphate in the form of carbonate apatite (Ca10[PO4]6CO3) [1,2]. Infection of the urinary tract with urease-producing organisms is required for the formation of infection stones in humans. The species Enterobacteriaceae comprises most urease-producing pathogens, a variety of gram-positive and gram-negative bacteria and some yeasts and mycoplasma species have the capacity to synthesize urease [3]. This specificity results from the fact that when two molecules meet, their association may be stabilized by the establishment of many weak bonds (hydrogen bonding, ionic bonding, Van Der Waals forces) these bonds are about 100 times weaker than a covalent bond. Modeling and simulation of struvite growth, incorporating solution chemistry and thermodynamics, growth kinetic and process description of the recovery system. An ensemble of experimental data is combined with the dynamic model to estimate struvite growth kinetics [6] (Figures 1-5) (Schemes 1 & 2)
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