Ab initio study of the antioxidant capacity of an imidazole alkaloids versus flavonoids family
DOI:
https://doi.org/10.33064/iycuaa201772219Keywords:
antioxidants, ab initio, alkaloids, flavonoids, Density Functional Theory, global reactivity predictorsAbstract
A Density Functional Theory study of three imidazole alkaloids; Lepidine D, E and F, and three flavonoids; chrysin, quercetin and kaempferol was carried out to obtain information about its antioxidant capacity. The B3LYP/6-31+G(d) method was applied to find the minimum in the potential energy surface and the global reactivity predictors. There was not observed substantial changes in the structural parameters in both families. By the side of reactivity predictors, the Ionization Potential suggests that alkaloids are good antioxidants versus flavonoids, specially the Lepidine F, which present the smallest value of this quantity. An important conclusion in this work is the participation of the imidazole group, suggesting that alkaloids are good antioxidant due to presence of this moiety.
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