Scotti, LucianaScotti, Marcus TulliusPasqualoto, Kerly Fernanda MesquitaDa Silva Bolzani, Vanderlan [UNESP]Ferreira, Elizabeth Igne2022-04-282022-04-282009-01-01Revista Brasileira de Farmacognosia, v. 19, n. 4, p. 908-913, 2009.0102-695Xhttp://hdl.handle.net/11449/219550Reactive 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; ΔHOX; and ΔHf) were calculated. Considering the results from the calculated descriptors, the molecules 10a-f can be classified as having a higher antioxidant activity.908-913engAntioxidant activityMolecular modelingPhenolic compoundsArtigo10.1590/S0102-695X20090006000202-s2.0-77949530420