کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5132113 | 1491479 | 2017 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Data ArticleEdaravone toxicity can be related to redox properties of their oxidized derivatives
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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.
91
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Data Collections - Volumes 7â8, March 2017, Pages 51-57
Journal: Chemical Data Collections - Volumes 7â8, March 2017, Pages 51-57
نویسندگان
Ederson S. Carvalho, Sheise A. Santa-BrÃgida, Auriekson N. Queiroz, Joseane R. Silva, Osmarina P.P. Silva, Carlos A.L. Barros, Rosivaldo S. Borges,