Quantitative structure-activity relationship studies for antioxidant hydroxybenzalacetones by quantum chemical- and 3-D-QSAR(CoMFA) analyses

Antioxidant activities for a series of hydroxybenzalacetones, OH-BZ, evaluated by their inhibitory potencies against lipid peroxidation induced by γ-irradiation or BuOOH (tert-butyl hydroperoxide), were analyzed quantitatively using quantum-chemical parameters calculated by semi-empirical molecular orbital (MO) calculations.log(1/IC50)=f(EHOMO,FH,O,Es)EHOMO: HOMO energy, FH,O: frontier electron densities (HOMO) on the phenolic oxygen atom(s), Es: steric parameter for the ortho substituent