A Deep Insight in the Antioxidant Property of Carnosic Acid: From Computational Study to Experimental Analysis.

ABSTRACT: Since the deep cause for the anti-oxidation of carnosic acid (CA) against oleic acid (OA) remains unclear, we focused on exploring the CA inhibition mechanism via a combined experimental and computational study. Atomic charge, total molecular energy, phenolic hydroxyl bond dissociation enthalpy (BDE), the highest occupied molecular orbital (HOMO), and the lowest unoccupied orbital (LUMO) energy were first discussed by the B3LYP/6-31G (d,p) level, a density functional method. A one-step hydrogen atom transfer (HAT) was proposed for the anti-oxidation of CA towards OA, and the Rancimat method was carried out for analyzing the thermal oxidation stability. The results indicate that the two phenolic hydroxyl groups located at C7(O15) and C8(O18) of CA exert the highest activity, and the chemica

SUBMITTER: Wei J 

PROVIDER: S-EPMC8534978 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature