Antioxidant activity of the hazelnut plant determination by computational chemistry methods

Nowadays, it is known that the species defined as free radicals in our body increase due to the change in our eating / drinking habits, physical activities and environmental conditions. Free radicals cause especially canser and diseases affecting many systems such as nervous system, cardiovascular system and digestive system. The formation of free radicals causes cell / tissue damage or cell deaths that occur as a result of oxidative balance disruption due to the insufficient antioxidants defined as oxidative stress. The purpose of this study is to determine the activity ranking of the compounds that give antioxidant properties to hazelnut plants by using quantum chemistry methods and to determine which hydroxyl groups cause the activity. In the antioxidant activity calculations, HAT, SET-PT and SPLET mechanisms are optimized with DFT//M062X/6-311++G(d,p) method, and single point energy as well as the EHOMO-ELUMO values were obtained with the Gaussian09 program in three different phases: gas, ethanol and water. According to the results, Riboflavin compound has been found to have the highest antioxidant potential and it was found that the antioxidant capacity of the compound originated from OH group at O4 position.