Reactive oxygen species (ROS) are common byproducts of cellular metabolism in plants. In humans, mitochondrial energy metabolism produces reactive oxygen species (ROS), mostly oxygen ions, as well as peroxides (both inorganic and organic). Some of these radicals are required for regular cellular activities, such as the transmission of neurological impulses. Under normal physiological conditions, most compounds develop slowly and are eliminated by intracellular antioxidant systems such as superoxide dismutase (SOD) and small molecules like vitamins C and E. However, high ROS levels demand the use of highly potent antioxidants to avoid biological injury. The current work provides an extremely simple and successful strategy to synthesize pyrimidine derivatives. Spectral and elemental analysis validated the structures of all produced substances. The computational chemistry program MOE (2022) was used to investigate molecular docking for antioxidant activity, using reference substances produced by the cytochrome c peroxidase enzyme in the database's molecular docking study to investigate the proposed mode of action (PDB code : 2X08, resolution: 2.01).