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Prenylated (iso)flavonoid-type compounds are a subclass of natural flavonoids that have been reported to exhibit good antioxidant properties. In the present paper, the structure–activity relationship of three typical prenylated (iso)flavonoids namely 8-prenyldaidzein (Per), Licoflavone (Lic), and erysubin F (Ery) have been determined using DFT (density functional theory)-based calculations and molecular docking studies. As result, the CH bond of the prenyl substituent was found to be the most thermodynamically favorable site for trapping free radicals in the gas phase and lipid physiological environments. While the OH bond of the B-ring seems to be more reactive in water. HAT (hydrogen atom transfer) and SPLET (sequential proton loss electron transfer) play a decisive role in the antiradical activity of the studied compounds in lipid and polar physiological environments, respectively. All of the studied compounds exhibit strong binding affinity to both xanthine oxidase and inducible nitric oxide synthase enzymes by forming several hydrogen bonds and hydrophobic interactions with their respective catalytic sites. These results suggest that (iso)flavonoid-type compounds are promising radical scavengers and antioxidants. Communicated by Ramaswamy H. Sarma.

Structure-activity relationship of antioxidant prenylated (iso)flavonoid-type compounds: quantum chemistry and molecular docking studies