Iron Chelation by thiocytosine: Investigating electronic and structural features for describing tautomerism and metal chelation processes

This work was performed regarding the importance of iron (Fe) chelation for biological systems. This goal was investigated by assistance of a model of thiocytosine (TC) for participating in Fe-chelation processes. First, formations of tautomeric conformations were investigated to explore existence o...

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Bibliographic Details
Published inMain group chemistry Vol. 21; no. 1; pp. 177 - 184
Main Authors Jafari Rad, Azadeh, Abbasi, Maryam, Zohrevand, Bahareh
Format Journal Article
LanguageEnglish
Published London, England SAGE Publications 01.01.2022
IOS Press BV
Subjects
Chelation
Density functional theory
Iron
Molecular orbitals
Tautomers
iron chelation
Thiocytocine
nulceobase
DFT
tautomer
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Summary:This work was performed regarding the importance of iron (Fe) chelation for biological systems. This goal was investigated by assistance of a model of thiocytosine (TC) for participating in Fe-chelation processes. First, formations of tautomeric conformations were investigated to explore existence of possible structures of TC. Next, Fe-chelation processes were examined for all four obtained tautomers of TC. The results indicated that thiol tautomers could be seen at higher stability than thio tautomers, in which one of such thiol tautomers yielded the strongest Fe-chelation process to build FeTC3 model. As a consequence, parallel to the results of original TC tautomers, Fe-chelated models were found to be achievable for meaningful chelation processes or sensing the existence of Fe in media. Examining molecular orbital features could help for sensing purposes. The results of this work were obtained by performing density functional theory (DFT) calculations proposing TC compounds suitable for Fe-chelation purposes.
ISSN:1024-1221
1745-1167
DOI:10.3233/MGC-210110