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Ability of B12N12 fullerènes like nano-cage for sensing and improving the antioxidant activity of juglone and its derivative: DFT investigation
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  • Vincent de Paul Zoua,
  • Aymard Fouegue,
  • Désiré Mama,
  • Julius Ghogomu,
  • Rahman Abdoul Ntieche
Vincent de Paul Zoua
University of Maroua
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Aymard Fouegue
Higher Teacher Training College Bertoua, University of Ngaoundere
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Désiré Mama
Faculty of Science, University of Douala
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Julius Ghogomu
Faculty of Science, University of Dschang
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Rahman Abdoul Ntieche
The University of Ngaoundéré
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Abstract

Density functional theory (DFT) calculations were adopted in this work to investigate the ability of the B12N12 fullerene like nano-cage for sensing juglone (Jug) and one of its derivative (Jug-OH) using DFT based methods in gas phase, pentyl ethanoate (PE) and water. Results showed that B12N12 is able to adsorbed Jug preferentially by binding to one of the O-atom of its carbonyl groups. Based on NBO analysis, a charge transfer from the oxygen atoms of Jug and Jug-OH to the anti-bonding orbital of B was revealed. QTAIM analysis showed that the B12N12-Jug and B12N12-Jug-OH complexes are stabilized by a partially covalent B-O bond in addition to attractive non covalent interactions. The ability of Jug, Jug-OH as well as their complexes A and A-OH to scavenge radicals has been investigated via the usual hydrogen atom transfer (HAT) mechanism in the three media of study previously stated. Theoretical results revealed that in PE and water, the complexes are better antioxidant than Jug and Jug-OH. These results provide fundamental knowledge for the development of new antioxidant delivery careers.

Peer review status:IN REVISION

24 Jun 2021Submitted to International Journal of Quantum Chemistry
25 Jun 2021Assigned to Editor
25 Jun 2021Submission Checks Completed
06 Jul 2021Reviewer(s) Assigned
20 Jul 2021Review(s) Completed, Editorial Evaluation Pending
21 Jul 2021Editorial Decision: Revise Major