A theoretical study on the antioxidant activity of Uralenol and Neouralenol scavenging two radicals

Uralenol and neouralenol are two typical licorice root extracts that presents multiple reactive hydroxyl groups, which are considered as good free radical scavengers. A theoretical study on the primary antioxidant activity of uralenol and neouralenol toward hydroxyl and hydroperoxyl radicals has been carried out using the density functional theory (DFT). A total of 10 reaction pathways of uralenol and neouralenol scavenging two radicals in gas phase and in water phase have been tracked. Neouralenol was found to be a better hydroxyl and hydroperoxyl scavenger than uralenol. In vivo, the more reactive sites in uralenol are U5 and U'1, respectively, for scavenging center dot OH and center dot OOH; and the more reactive sites in neouralenol are N4 and N'5 for scavenging center dot OH and center dot OOH, respectively.