Antioxidant and UV-radiation absorption activity of aaptamine derivatives - potential application for natural organic sunscreens.

Antioxidant and UV absorption activities of three aaptamine derivatives including piperidine[3,2-]demethyl(oxy)aaptamine (C1), 9-amino-2-ethoxy-8-methoxy-3-benzo[de][1,6]naphthyridine-3-one (C2), and 2-(-butyl)-7,8-dimethoxybenzo[de]imidazo[4,5,1-][1,6]-naphthyridin-10(9)-one (C3) were theoretically studied by density functional theory (DFT). Direct antioxidant activities of C1-C3 were firstly evaluated their intrinsic thermochemical properties and the radical scavenging activity of the potential antioxidants with the HOO˙/HO˙ radicals four mechanisms, including: hydrogen atom transfer (HAT), single electron transfer (SET), proton loss (PL) and radical adduct formation (RAF). Kinetic calculation reveals that HOO˙ scavenging in water occurs HAT mechanism with C1 ( , 7.