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RISThe possibility of iron chelation therapy in the presence of different HPOs; a molecular approach to the non-covalent interactions and binding energies
Year: 2018
Abstract:
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
Year: 2016
Abstract:
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
Year: 2017
Abstract:
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 ...