Original Articles: 2010 Vol: 2 Issue: 5
Quantitative structure-activity relationships of antioxidant phenolic compounds
Abstract
In the present work, we carried out a quantitative structure-activity relationship (QSAR) study, using 15 phenolic compounds with antioxidant activity. For each compound, two electronic properties, BDE-OH (OH bond homolytic dissociation enthalpy) and IP (ionization potential), and two lipophylic parameters, LogP (lipophilicity) and LogD (relative lipophilicity), were estimated. The best QSAR model obtained by multiple regression analysis, using the systematic approach for variable selection, corresponds to the equation: pIC50 = 6.68 – 0.023(BDE-OH) – 0.0036(IP), which showed a high statistical significance (N = 15, R = 0.941, R2 = 0.885, Q2 = 0.807, s = 0.057, F = 46.09, p = 0.05).