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A typical model substrate, formamide, is used for reinvestigating several plausible reaction mechanisms of the oxidation process by xanthine oxidase. The results have shown that the oxidation reaction proceeds by the deprotonated active site through the one-step mechanism.

A theoretical study based on density functional theory calculations on the mechanism of the reductive half-reaction of xanthine oxidase is reported. The calculated results indicate that the anionic catalyst model acts as a nucleophile and is reactive for the oxidation of aldehyde substrates that are relevant for nucleophilic additions.