DFT Calculations of Iron Chelators as Siderophore Inhibitors

Abstract: A series of related 3-hydroxypyridin-4-one hexadentate ligands have been studied. These chelators were found to possess a high affinity for iron(III). In this study, by calculating and comparing of NQCC parameters, the effect of various substituents on three iron chelator was studied and the relation of charge density on atoms with pharmaceutical effects was determined. For this purpose, all considered structures were optimized at B3LYP/6-31+G level using Gaussian09 software, and in continue, the electric field gradient, NBO and HOMO/LUMO calculations was performed at this level.