| Autor: |
F. Mhenni, A. Zinelabidine, A. Bouraoui, Roger Gallo, B. Blaive |
| Rok vydání: |
1993 |
| Předmět: |
|
| Zdroj: |
Journal of Molecular Structure: THEOCHEM. 286:267-274 |
| ISSN: |
0166-1280 |
| DOI: |
10.1016/0166-1280(93)87169-e |
| Popis: |
Molecular mechanics (MM) (empirical force field) calculations of iron chelates (siderophores) with potential pharmacological and agrochemical applications are reported. Excellent agreement was found between the calculated (MM) and observed (X-ray) geometries of a siderophore having three catechol side arms (ferric bicapped TRENCAM). The complexing ability of the bidentate subunits catechol, hydroxamate and oxalic acid as determined with MM and physico-chemical methods, is reported and discussed. The geometries of Fetris(hydroxamate) and of desferrioxamine E are compared. Heptacoordinated aqua-EDTA-iron complexes have a capped trigonal prism geometrical arrangement similar to the one observed in the crystal structure. The parameters for iron (Fe(III)) and Fe-O or Fe-N (to complement the MM2 parameters) are given. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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