Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products

• Autor(a) principal: Scotti, Luciana
• Data de Publicação: 2009
• Outros Autores: Scotti, Marcus Tullius, Mesquita Pasqualoto, Kerly Fernanda, Bolzani, Vanderlan da Silva [UNESP], Ferreira, Elizabeth Igne
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UNESP
• Texto Completo: http://dx.doi.org/10.1590/S0102-695X2009000600020; http://hdl.handle.net/11449/26091
• topic: Molecular modeling; phenolic compounds; antioxidant activity

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;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.