Repozytorium Uniwersytetu Jagiellońskiego
Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme group
Theoretical density functional theory studies on ...
Opis pozycji
| tytuł: | Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme group |
| autor: | Rutkowska-Zbik Dorota, Witko Małgorzata, Stochel Grażyna 
|
| tytuł czasopisma: | Journal of Computational Chemistry |
| tom: | 28 |
| numer: | 4 |
| data wydania: | 2007 |
| strony: | 825-831 |
| ISSN: |
0192-8651 |
| eISSN: |
1096-987X |
| DOI: | |
| język: | angielski |
| język czasopisma: | angielski |
| abstrakt w j. angielskim: | We present ab-initio density functional theory studies on the interactions of small biologically active molecules, namely NO, CO, O2, H2O, and NOmath image with the full-size heme group. Our results show that the small molecule–iron bond is the strongest in carbonyl and the weakest in nitrite system. Trans influence induced by NO binding to the five-coordinate heme complex is shown. Nitric oxide in the resulting complex might be described as NO−. The differences among the small ligands of XO type (CO, NO, O2), and their distant chemical behavior from H2O and NOmath image ligands in binding to the Fe(II) ion, are shown. Moreover, the role of the heme ring as a reservoir of electrons in the studied complexes is invoked. The analysis of the parameters defining the iron–histidine bond indicates that this bond is longer and weaker in nitrosyl and carbonyl complexes than in the other systems. Our findings support the proposed mechanism of soluble guanylate cyclase (sGC) activation and suggest that the first step of sGC activation by CO may be the same as during the activation by NO. Obtained results are then compared with the data concerning smaller model of the heme, the porphyrin complexes, available in the literature. |
| słowa kluczowe w j. angielskim: | bioinorganic chemistry, heme, density functional calculations, ligand-binding, nitric oxide |
| wydział:instytut/zakład/katedra: | Wydział Chemii : Zakład Chemii Nieorganicznej |
| typ: | artykuł w czasopiśmie |
| podtyp: | artykuł |
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