Antiradical Activity of Beetroot (Beta vulgaris L.) Betalains

Flavonoids, phenolic acids, and anthocyanidins are widely studied polyphenolics owing to their antiradical activity. Recently, beetroot dyes have drawn an attention as possible radical scavengers, but scant information can be found on this topic. In this study selected compounds were investigated using computational chemistry methods. Implicit water at physiological pH was chosen as the environment of interest. Betalains’ dissociation process and electronic structure were examined, as well as the reactivity in six pathways against some common radicals, such as hydroxyl, hydroperoxide, superoxide, and nitric oxide. The study showed that all carboxyl groups are dissociated in the given conditions. The dissociation process impacts the electronic structure, which has consequences for the overall activity. Highly stabilized conjugated structures favor the electron–accepting type of scavenging reactions, primarily by a radical adduct formation mechanism. Betanidin and indicaxanthin were found to be the most promising of the compounds studied. Nevertheless, the study established the role of betalains as powerful antiradical dietary agents.