Hydroxyl radical reaction with melatonin molecule: A computational study


Address reprint requests to Prof. J.M. Rosiak, Institute of Applied Radiation Chemistry, Technical University of Łódź, Wróblewskiego 15 St., 93-590 Łódź.
E-mail: rosiakjm@mitr.p.lodz.pl


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