Hydroxyl radical reaction with melatonin molecule: A computational study

Theoretical calculations of the HO . radical reaction with the melatonin mo lecule were performed. Reaction pathways with C2, C3, C4, C6 and C7 as the target carbon atoms and corresponding radical adducts were studied. Low act ivation energies of all adducts suggest that these reactions should occur q uite easily and with rather low selectivity. C2 carbon as the most probable site of attack and C3 as the least probable one are proposed.