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Abstract
The structure-activity relationship for genistein to scavenge peroxyl radical was
clarified by density functional theory (DFT) calculations using the B3LYP/6-31G(d,p)
method. It was revealed that the conjugation of an electron-withdrawing 1,4-pyrone
group with A-ring of genistein was not beneficial to enhance the radical-scavenging
activities. Thus, hydroxyl in B-ring became the active center of genistein to scavenge
peroxyl radical.