Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme group

2007
journal article
article
10
cris.lastimport.wos2024-04-10T00:47:37Z
dc.abstract.enWe present ab-initio density functional theory studies on the interactions of small biologically active molecules, namely NO, CO, $O_{2}$, $H_{2}O$, and $NO_{2}^{-}$ 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, $O_{2}$), and their distant chemical behavior from $H_{2}O$ and $NO_{2}^{-}$ 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.pl
dc.affiliationWydział Chemii : Zakład Chemii Nieorganicznejpl
dc.contributor.authorRutkowska-Żbik, Dorotapl
dc.contributor.authorWitko, Małgorzatapl
dc.contributor.authorStochel, Grażyna - 132108 pl
dc.date.accessioned2015-01-15T10:12:38Z
dc.date.available2015-01-15T10:12:38Z
dc.date.issued2007pl
dc.description.number4pl
dc.description.physical825-831pl
dc.description.volume28pl
dc.identifier.doi10.1002/jcc.20598pl
dc.identifier.eissn1096-987Xpl
dc.identifier.issn0192-8651pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/2559
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
dc.rights.licencebez licencji
dc.rights.uri*
dc.subject.enbioinorganic chemistrypl
dc.subject.enhemepl
dc.subject.endensity functional calculationspl
dc.subject.enligand-bindingpl
dc.subject.ennitric oxidepl
dc.subtypeArticlepl
dc.titleTheoretical density functional theory studies on interactions of small biologically active molecules with isolated heme grouppl
dc.title.journalJournal of Computational Chemistrypl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-10T00:47:37Z
dc.abstract.enpl
We present ab-initio density functional theory studies on the interactions of small biologically active molecules, namely NO, CO, $O_{2}$, $H_{2}O$, and $NO_{2}^{-}$ 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, $O_{2}$), and their distant chemical behavior from $H_{2}O$ and $NO_{2}^{-}$ 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.
dc.affiliationpl
Wydział Chemii : Zakład Chemii Nieorganicznej
dc.contributor.authorpl
Rutkowska-Żbik, Dorota
dc.contributor.authorpl
Witko, Małgorzata
dc.contributor.authorpl
Stochel, Grażyna - 132108
dc.date.accessioned
2015-01-15T10:12:38Z
dc.date.available
2015-01-15T10:12:38Z
dc.date.issuedpl
2007
dc.description.numberpl
4
dc.description.physicalpl
825-831
dc.description.volumepl
28
dc.identifier.doipl
10.1002/jcc.20598
dc.identifier.eissnpl
1096-987X
dc.identifier.issnpl
0192-8651
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/2559
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Dodaję tylko opis bibliograficzny
dc.rights.licence
bez licencji
dc.rights.uri*
dc.subject.enpl
bioinorganic chemistry
dc.subject.enpl
heme
dc.subject.enpl
density functional calculations
dc.subject.enpl
ligand-binding
dc.subject.enpl
nitric oxide
dc.subtypepl
Article
dc.titlepl
Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme group
dc.title.journalpl
Journal of Computational Chemistry
dc.typepl
JournalArticle
dspace.entity.type
Publication

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