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Abstract
The structure–activity relationship was used to describe the antioxidant pharmacophore of caffeic acid phenethyl ester (CAPE) and chrysin by using quantum chemical calculations and the density functional theory method. The Becke three-parameter hybrid exchange functional in combination with the Lee–Yang–Parr correction functional protocol was employed for structure optimization and other computations. Theoretical calculations were conducted to explain the structure–activity relationship and pharmacokinetic behavior of CAPE and chrysin. The free radical scavenging activities of CAPE and chrysin were evaluated by using the 2,2-diphenyl-1-picrylhydrazyl assay. The cytotoxic effects of CAPE and chrysin on the human leukemia cell line (HL-60) were evaluated by using the 3-(4,5-dimethyl-thiazol-2-yl)-2,5-diphenyltetrazolium bromide assay.