Molecular physicochemical parameters predicting antioxidant activity of Brazilian natural products

Revista Brasileira de Farmacognosia

Luciana Scotti¹  Marcus Tullius Scotti²  Kerly Fernanda Mesquita Pasqualoto¹  Vanderlan Da Silva Bolzani²  Elizabeth Igne Ferreira¹ 

[1],University of São Paulo School of Pharmaceutical Sciences Department of PharmacySão Paulo SP ,Brazil

关键词: Molecular modeling;    phenolic compounds;    antioxidant activity;    Modelagem molecular;    compostos fenólicos;    atividade antioxidante;   

DOI  :  10.1590/S0102-695X2009000600020

来源: SciELO

【 摘 要 】

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 ΔHf) were calculated. Considering the results from the calculated descriptors, the molecules 10a-f can be classified as having a higher antioxidant activity.

【 授权许可】

CC BY-NC-ND   
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