Abstract：
:The mechanism of edaravone (3-methyl-1-phenyl-2-pyrazolin-5-one) to scavenge DPPH radical is clarified by density functional theory (DFT) calculations. It is revealed that H-atom-abstraction rather than electron-transfer reaction is involved in the radical-scavenging process of edaravone, and H-atom at position 4 is readily to be abstracted. The C-H bond dissociation enthalpy (BDE) of edaravone is higher than the O-H BDE of alpha-tocopherol, accounting for the activity difference between the two antioxidants. As substituents have little influence on the C-H BDE, 2-pyrazolin-5-one is recognized as the active center for edaravone.
journal_name
Bioorg Med Chem Lettjournal_title
Bioorganic & medicinal chemistry lettersauthors
Wang LF,Zhang HYdoi
10.1016/j.bmcl.2003.07.016subject
Has Abstractpub_date
2003-11-03 00:00:00pages
3789-92issue
21eissn
0960-894Xissn
1464-3405pii
S0960894X03008138journal_volume
13pub_type
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journal_title：Bioorganic & medicinal chemistry letters
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journal_title：Bioorganic & medicinal chemistry letters
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更新日期：2009-02-15 00:00:00
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journal_title：Bioorganic & medicinal chemistry letters
pub_type： 杂志文章
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journal_title：Bioorganic & medicinal chemistry letters
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journal_title：Bioorganic & medicinal chemistry letters
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更新日期：2008-08-01 00:00:00
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journal_title：Bioorganic & medicinal chemistry letters
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journal_title：Bioorganic & medicinal chemistry letters
pub_type： 杂志文章
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journal_title：Bioorganic & medicinal chemistry letters
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journal_title：Bioorganic & medicinal chemistry letters
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journal_title：Bioorganic & medicinal chemistry letters
pub_type： 杂志文章
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更新日期：2014-04-01 00:00:00
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journal_title：Bioorganic & medicinal chemistry letters
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journal_title：Bioorganic & medicinal chemistry letters
pub_type： 杂志文章
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pub_type： 杂志文章
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journal_title：Bioorganic & medicinal chemistry letters
pub_type： 杂志文章
doi：10.1016/s0960-894x(99)00051-7
更新日期：1999-02-22 00:00:00
