Search
CSV
RISThe possibility of iron chelation therapy in the presence of different HPOs; a molecular approach to the non-covalent interactions and binding energies
Nowadays, 3-hydroxypyridine-4-ones (HPOs) as orally active iron chelators have been introduced for the treatment of disorders associated with iron such as iron overload in thalassemia patients. In this work, a density ...
THEORETICAL STUDY ON THE MOLECULAR TAUTOMERISM OF THE 5-HYDROXY-2-HYDROXY METHYL PYRIDINE-4(1H)-ONE
5-hydroxy-2-hydroxy methyl pyridine- 4(1H)-one is one of the Hydroxypyridin-4(1H)-one
derivatives which are known in coordination as efficient metal ions chelators. In this work, relative
stabilities of ...
A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes
In this work, density functional theory (DFT) study on the electronic structures and binding energies of deferasirox coordinated to Al3+, Fe3+ and Ga3+ metal ions was carried out, using the CAM-B3LYP/6-31G level of the ...
Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone-ferric complex: DFT study
In this work, in order to determine the solvent and spin state effects on the molecular
structure of deferiprone-ferric complex ([Fe(DFP)3]), density functional theory (DFT)
calculations were performed at the ...
A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+)
In recent years, Metal-chelating compounds, namely siderphores have been considered very much
because of their crucial role in various fields of the environmental researches. Their importance lies in the
fact ...
DFT investigation on the selective complexation of Fe3+ and Al3+ with hydroxypyridinones used for treatment of the aluminium and iron overload diseases
The chelating agents for Al3+ and Fe3+ metal cations with therapeutic applications have been considered in the recent years. In designing of the hydroxypyridinones (HPOs) as the therapeutic chelating agents for iron and ...
SPIN STATE EFFECT ON THE QUANTUM-CHEMICAL REACTIVITY INDICES OF IRON(III)-DEFERIPRONE COMPLEXES
In this work, In order to determine the iron(III) spin state effects on the quantum-chemical reactivity indices of iron (III)-deferiprone complexes, density functional theory (DFT) calculations have been performed at the ...