Abstract

CHOQUE, RIGOBERTO; GEMIO, RÓMULO  and  NOGALES, JORGE. Study of molecular properties of four flavonoids of baccharis boliviensis. Rev.Cs.Farm. y Bioq [online]. 2017, vol.5, n.1, pp.39-56. ISSN 2310-0265.

Abstract In this research work was carried out a study of relationship structure and antioxidant activity using computational methods based on structural and electronic properties, to achieve this objective we used the computer program Hyperchem version 8.0.1 using semiempirical quantum methods, from structures More stable, bond lengths, atomic charges, bond dissociation enthalpies and molecular orbitals of the four Baccharis boliviensis flavonoids isolated and identified by the Almanza group, G Et.al in 2012, were calculated. By relating all the data obtained with the antioxidant capacity it was found that the antioxidant activity among the four flavonoids f lavonoid 4 has higher antioxidant capacity due to the higher number of hydroxyl groups and the lower energy values of linkage dissociation EDE relative to flavonoid 1 thatwould occupy the second place in terms of antioxidant capacity, support to these results the fact of considering the values of the second energy difference of linkage dissociation EDE between these two flavonoids gives a difference of 1,106 H (Hartrees) for the flavonoid 4 and 1.4651 H for flavonoid 1.The flavonoids 2 and 3 would occupy positions 3 and 4 in terms of antioxidant capacity respectively. In conclusion the antioxidant activityof the four flavonoids studied has the following order of highest to lowest antioxidantactivity: Flavonoid 4> flavonoid 1 > flavonoid 2> flavonoid 3

Keywords : Antioxidant; semiempirical methods; Hyperchem; Baccharis boliviensis; computational chemistry.

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