Hyperfine Interactions Study of Fe in Ferrioxamine B

E. DÍAZ SUÁREZ; A.V. GIL REBAZA; P.A.D. PETERSEN; B.P. ESPÓSITO; H.M. PETRILLI

Congreso; SOLIDOS 2015; 2015

Potential applications of Desferrioxamine and other iron chelators have recently attracted attention for the clinical management of neurodegenerative diseases. Many genetic disorders in humans are caused by imbalance of body iron.Several studies in the literature indicate that metal imbalance in the brain can be involved in neurodegenerative diseases such as Parkinson and Alzheimer. A strategy is to link the iron chelator to peptides such as TAT or penetratingain access to iron overloaded sites in the brain. In this case, the study of the structure and binding modes of the ironchelator system helps to understand their biological mode of action. Here the hyperfine parameters at the Fe site inFerrioxamine B are calculated in the framework of the Kohn-Sham(KS) scheme of the Density Functional Theory (DFT), using different methodologies.