Studies on the antioxidant activity of apigenin, luteolin and nevadensin using DFT
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DOI:
https://doi.org/10.15625/2525-2518/59/1/15472Keywords:
DFT, flavonoids, HAT, SET-PT, SPLET, antioxindantAbstract
The molecular properties of apigenin, luteolin and nevadensin which are three naturally flavonoid compounds have been studied theoretically by DFT method at 6-311++G(d,p) level. Both FMO analysis, mechanism, and kinetics studied suggested that compound Luteolin (compound 3) was a promising antioxidant agent. The results indicated that HAT is thermodynamically preferred in the gas phase, and SPLET is the thermodynamically favorable pathway in methanol and waterDownloads
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