Antioxidant activities and molecular docking of N-benzoyl-N’-naphthylthiourea derivatives

Oxidative stress occurs when the body accumulates reactive oxygen species (ROS), which can be generated through enzymatic reactions or when oxygen interacts with cellular molecules. Antioxidants are frequently employed to impede, postpone, or minimize oxidative stress within the human body. These antioxidants supply electrons to free radicals, thereby counterbalancing their harmful effects. Compounds containing thiourea groups have attracted attention due to their diverse pharmaceutical properties, including their roles as antioxidants. This study aims to determine the antioxidant potential of the N-benzoyl-N’-naphthylthiourea (BNTU) and its four derivatives. This research evaluates the antioxidant activity of BNTU and its derivatives using the scavenging method of DPPH radicals. A docking study revealed potential interactions between binding models (human ROS1 kinase, PDB ID 3ZBF) and the antioxidant properties of the target compounds. Based on the results of the DPPH test, it was found that the antioxidant activity (IC₅₀) for 4CFBNTU was recorded at 189.6 ppm, whereas 3CFBNTU showed a measurement of 294.5 ppm. Conversely, BNTU, 4TBBNTU, and 4OCBNTU displayed IC₅₀ values surpassing 400 ppm. As for the Antioxidant Activity Index (AAI), The BNTU and its derivatives have AAI values < 0.56. The docking results obtained are consistent with the conclusions drawn from the antioxidant investigation. The four derivatives of BNTU have better antioxidant activity than the lead compound. Among them, 4CFBNTU exhibits the best antioxidant activity, although its antioxidant properties are relatively weak.