Quantitative structure-activity relationships of antioxidant phenolic compounds (original) (raw)

2010, Journal of chemical and pharmaceutical research

In the present work, we carried out a quantitative structure-activity relationship (QSAR) study, using 15 phenolic compounds with antioxidant activi ty. For each compound, two electronic properties, BDE-OH (OH bond homolytic dissociation e thalpy) and IP (ionization potential), and two lipophylic parameters, LogP (lipophilicity) and LogD (relative lipophilicity), were estimated. The best QSAR model obtained by multiple regr ssion 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 signifi cance (N = 15, R = 0.941, R 2 = 0.885, Q = 0.807, s = 0.057, F = 46.09, p = 0.05).