Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity
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...
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Wiley
2017-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2017/3281684 |
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| author | Aymard Didier Fouegue Tamafo Julius Numbonui Ghogomu Nyiang Kennet Nkungli Désiré Bikélé Mama Elie Younang |
| author_facet | Aymard Didier Fouegue Tamafo Julius Numbonui Ghogomu Nyiang Kennet Nkungli Désiré Bikélé Mama Elie Younang |
| author_sort | Aymard Didier Fouegue Tamafo |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-6d20ebcd72124ceab86c076fa11c03ff |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2017-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-6d20ebcd72124ceab86c076fa11c03ff2025-02-03T06:07:54ZengWileyJournal of Chemistry2090-90632090-90712017-01-01201710.1155/2017/32816843281684Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging ActivityAymard Didier Fouegue Tamafo0Julius Numbonui Ghogomu1Nyiang Kennet Nkungli2Désiré Bikélé Mama3Elie Younang4Department of Chemistry, Faculty of Science, University of Dschang, P.O. Box 67, Dschang, CameroonDepartment of Chemistry, Faculty of Science, University of Dschang, P.O. Box 67, Dschang, CameroonDepartment of Chemistry, Faculty of Science, University of Dschang, P.O. Box 67, Dschang, CameroonDepartment of Chemistry, Faculty of Science, University of Douala, P.O. Box 24157, Douala, CameroonDepartment of Inorganic Chemistry, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaoundé, CameroonThe 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.http://dx.doi.org/10.1155/2017/3281684 |
| spellingShingle | Aymard Didier Fouegue Tamafo Julius Numbonui Ghogomu Nyiang Kennet Nkungli Désiré Bikélé Mama Elie Younang 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 |
| title | Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity |
| title_full | Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity |
| title_fullStr | Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity |
| title_full_unstemmed | Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity |
| title_short | Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity |
| title_sort | quantum chemical investigation on the antioxidant activity of neutral and anionic forms of juglone metal chelation and its effect on radical scavenging activity |
| url | http://dx.doi.org/10.1155/2017/3281684 |
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