Ab initio study of superoxide dismutase (SOD) and catalase activity of EUK-134

Dismutation reaction of superoxide radical catalyzed by EUK-134 has lower activation energy than non-catalytic reaction, and therefore, EUK-134 catalyzes dismutation reaction of superoxide radical. For non-catalytic dismutation reaction of hydrogen peroxide, there are three possible reaction paths, among which MEP3 has the lowest activation energy, and therefore, is thought to be the most probable reaction path. Dismutation reaction of hydrogen peroxide catalyzed by EUK-134 occurs in two successive steps and has lower energy barrier than non-catalytic dismutation reaction, and therefore, EUK-134 is thought to catalyze the dismutation reaction of hydrogen peroxide. HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) and ESP-fitted charge analysis of EUK-134 indicate that Mn atom plays an electron acceptor and donor for dismutation reactions of superoxide radical and hydrogen peroxide catalyzed by EUK-134, respectively.