The Mechanisms and Kinetics of Radical Scavenging Activity of Edaravone: A Computational Insight

Abstract

Edaravone (EDV, 3-methyl-1-phenyl-2-pyrazolin-5-one) is a neuroprotective drug that has been used to treat acute stroke caused by cerebral thrombosis and embolism. Studies showed that EDV could be used to treat diseases related to oxidizing agents; however, the activity has not been fully studied yet. In this study, the free radical scavenging activity of EDV was investigated by thermodynamic and kinetic calculations. The results showed that EDV exhibited good HOO• radical scavenging activity in an aqueous medium at pH = 7.40 (koverall(HOO) = 8.58´107 M-1 s-1) through the electron transfer mechanism of the anion state. In contrast, this activity was insignificant in non-polar environments. EDV also exhibited excellent antiradical activity against HO·, CH3O·, CH3OO·, O2·-, NO2, SO4·-, N3· and DPPH radicals in the aqueous solution. Thus, it appears to suggest that EDV is a promising radical scavenger in polar environments.

Theoretical insight of reactive oxygen species scavenging mechanism in lignin waste depolymerization products

“…The Eyringpy program was utilized to acquire the tunneling transmission coefficient ( κ ), as done by prior works. 44,68–71 For any scavenging mechanism that involved electron transfer, such as SET and SPLET, Marcus theory (eqn (6)) was performed to find their activation energy . 72,73 …”