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 α-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. © 2003 Elsevier Ltd. All rights reserved.
CITATION STYLE
Wang, L. F., & Zhang, H. Y. (2003). A theoretical investigation on DPPH radical-scavenging mechanism of edaravone. Bioorganic and Medicinal Chemistry Letters, 13(21), 3789–3792. https://doi.org/10.1016/j.bmcl.2003.07.016
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