The paracetamol has more antioxidant properties than the salicylic acid on the several oxidative stress-forced models and one possible mechanism is due to electron or hydrogen transfer by the evaluated hydroxyl radicals. The antioxidant mechanism for the compounds studied here was performed by molecular modeling using quantum chemical calculations at the B3LYP level of theory. Our results show that the paracetamol has more antioxidant properties than the salicylic acid in experimental and theoretical studies. The theoretical mechanism show that the hydrogen transfer is more favorable than the electron transfer. From the study it was concluded that the electron abstraction for paracetamol is more favored than salicylic acid.

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Paracetamol is a more potent antioxidant than salicylic acid on the several oxidative stress-forced models. A possible mechanism of hydroxylation by the hydroxyl radicals and their antioxidant properties was performed by molecular modeling using quantum chemical calculations at the B3LYP level of theory. The calculation was made in gas phase and water using PCM method. The electron abstraction for hydroxylated paracetamol derivatives is more favored than hydroxylated salicylic acid derivatives. The increase in antioxidant capacity is more observed for hydroxylated derivatives of the paracetamol than salicylic acid. Some hydroxylated derivatives of paracetamol and salicylic acid were more reactive than trolox by hydrogen transfer. Their antioxidant capacity can be increased by number and position of the hydroxyl group.