Sulforaphane: A natural product against reactive oxygen species

Reactions of sulforaphane, the most important component of broccoli, with radicals have been studied using theoretical chemistry. Reliable methods of density functional theory have been used to study mechanisms of reaction of sulforaphane with reactive oxygen species: (OH)-O-center dot, (center dot)OCH3, (OOH)-O-center dot and O-2(center dot-). Three mechanisms of radical reactions have been considered: radical adduct formation (RAF), hydrogen atom transfer (HAT) and single electron transfer (SET). All studied reactions have been studied in gas phase, water and n-octanol solutions. Water is used as a model for blood serum and n-octanol mimics the role of lipid environment. In order to design more effective molecules, some derivatives of sulforaphane have been studied in terms of solubility and antioxidant activities. Radical stabilization energies are studied to determine radical scavenging ability of sulforaphane and its derivatives.