A detailed DFT-based study of the free radical scavenging activity and mechanism of daphnetin in physiological environments

Daphnetin, a biologically active coumarin derivative found in plants of the genus Daphne, is a potent antioxidant phenolic compound. The present work describes the mechanisms and kinetics of the HO, NO, HOO, and NO2 scavenging activities of daphnetin in physiological environments using quantum chemistry calculations. The main antiradical mechanisms have been studied: formal hydrogen transfer (FHT), sequential electron transfer proton transfer...