Scotti, LucianaScotti, Marcus TulliusMesquita Pasqualoto, Kerly FernandaBolzani, Vanderlan da Silva [UNESP]Ferreira, Elizabeth Igne2014-05-202014-05-202009-10-01Revista Brasileira de Farmacognosia-brazilian Journal of Pharmacognosy. Amsterdam: John Benjamins Publishing Company, v. 19, n. 4, p. 908-913, 2009.0102-695Xhttp://hdl.handle.net/11449/26091Reactive 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;Delta H(OX); and Delta H(f)) were calculated. Considering the results from the calculated descriptors, the molecules 10a-f can be classified as having a higher antioxidant activity.908-913engMolecular modelingphenolic compoundsantioxidant activityArtigoS0102-695X2009000600020WOS:000275593200020Acesso abertoS0102-695X2009000600020.pdf4484083685251673