| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5132113 | Chemical Data Collections | 2017 | 7 Pages |
Quantum chemical calculations at DFT/B3LYP/6-31+G(d,p) level of theory were employed for the proposed mechanism for edaravone toxicity by redox properties of possible hydroxylated metabolites using energy (E), ionization potential (IP) as electron redox or bond dissociation energy (BDE) as hydrogen redox, and spin density calculations were also performed for the proposed regioselective hydroxylation on pyrazolone or benzene rings. Electron transfer can be related to phenyl and hydrogen transfer related to pyrazolone both on 4-positions for hydroxylation. The phenolic derivatives have more redox capacity than hydroxyl pyrazolone. The toxicity mechanism may be related to redox properties of hydroxylated derivatives.
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