Resumo

SCOTTI, Luciana et al. Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products. Rev. bras. farmacogn. [online]. 2009, vol.19, n.4, pp. 908-913. ISSN 0102-695X.  http://dx.doi.org/10.1590/S0102-695X2009000600020.

Reactive oxygen species (ROS) are capable of oxidizing cellular proteins, nucleic acids and lipids, contributing to cellular aging, mutagenesis, carcinogenesis, coronary heart and neurodegenerative diseases. Free radicals-scavenging by phenolic compounds occurs by the transfer of one electron followed by the H-abstraction. In order to evaluate the antioxidant activity of a series of seventeen phenolic compounds extracted from Brazilian flora (Chimarrhis turbinata and Arrabidea samydoides), some physicochemical parameters (heat formation of the neutral, radical, and cationic compounds; orbitals' energies; ClogP; ΔH_OX; and ΔH_f) were calculated. Considering the results from the calculated descriptors, the molecules 10a-f can be classified as having a higher antioxidant activity.

Palavras-chave : Molecular modeling; phenolic compounds; antioxidant activity.