A DFT study on the scavenging activity of curcumin toward methyl and ethyl radicals

The curcumin is a well-known antioxidant that can scavenge free radicals efficiently. methyl radicals, generated by the metabolism of various genotoxic compounds such as hydrazines and peroxides, methylate sites in DNA. Herein, we have carried out density functional theory calculations to investigate scavenging activity toward ethyl through radical adduct formation (RAF), hydrogen atom transfer (HAT) single electron (SET) mechanisms. SET mechanism found be highly endergonic so not viable. Our show both RAF HAT mechanisms but would preferred over HAT. Further, it more efficiently compared mechanism.