A Theoretical Study on the Antioxidant Activity of Piceatannol and Isorhapontigenin Scavenging Nitric Oxide and Nitrogen Dioxide Radicals

The antioxidant activity of naturally occurring stilbene compounds piceatannol (PIC) and isorhapontigenin (ISO) scavenging two free radicals (NO and NO2) were studied using density functional theory (DFT) method. Four reaction mechanisms have been considered: hydrogen atom transfer (HAT), radical adduct formation (RAF), single electron transfer (SET), and sequential proton loss electron transfer (SPLET). The reaction channels in water solution were traced independently, and the respective thermodynamic and kinetic parameters were obtained. We found PIC and ISO scavenge NO mainly through RAF mechanism, and scavenge NO2 through HAT mechanism. The capacity of PIC scavenging NO2 is much higher than ISO, but the reactivity of scavenging NO is lower than ISO.