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Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity
Joint Authors
Tamafo Fouegue, Aymard Didier
Ghogomu, Julius Numbonui
Bikélé Mama, Désiré
Nkungli, Nyiang Kennet
Younang, Elie
Source
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-14, 14 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-05-31
Country of Publication
Egypt
No. of Pages
14
Main Subjects
Abstract EN
The chelation ability of divalent Mg, Ca, Fe, Co, Ni, Cu, Zn, and monovalent Cu ions by neutral and anionic forms of juglone has been investigated at DFT/B3LYP/6-31+G(d,p) level of theory in gas and aqueous phases.
It is noteworthy that only the 1 : 1 stoichiometry was considered herein.
The effects of these metals on the radical scavenging activity of neutral juglone were evaluated via the usual descriptors of hydrogen atom transfer.
According to our results, metal chelation by the two forms of juglone was spontaneous and exothermic in both media.
Based on the binding energies, Cu(II) ion showed the highest affinity for the ligands.
QTAIM analyses identified the metal-ligand bonds as intermediate type interactions in all the chelates, except those of Ca and Mg.
It was also found that the chelates were better radical scavengers than the ligands.
In the gas phase, the scavenging activity of the compounds was found to be governed by direct hydrogen atom transfer, the Co(II) chelate being the most reactive.
In the aqueous phase also, the sequential proton loss electron transfer was preferred by all the molecules, while the Cu(II) chelates were the most reactive.
American Psychological Association (APA)
Tamafo Fouegue, Aymard Didier& Ghogomu, Julius Numbonui& Nkungli, Nyiang Kennet& Bikélé Mama, Désiré& Younang, Elie. 2017. Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity. Journal of Chemistry،Vol. 2017, no. 2017, pp.1-14.
https://search.emarefa.net/detail/BIM-1171672
Modern Language Association (MLA)
Tamafo Fouegue, Aymard Didier…[et al.]. Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity. Journal of Chemistry No. 2017 (2017), pp.1-14.
https://search.emarefa.net/detail/BIM-1171672
American Medical Association (AMA)
Tamafo Fouegue, Aymard Didier& Ghogomu, Julius Numbonui& Nkungli, Nyiang Kennet& Bikélé Mama, Désiré& Younang, Elie. Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity. Journal of Chemistry. 2017. Vol. 2017, no. 2017, pp.1-14.
https://search.emarefa.net/detail/BIM-1171672
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1171672