Docking, synthesis, and cytotoxic activity of N-4-methoxybenzoyl-N’-(4-fluorophenyl)thiourea on HeLa cell line

Abstract

Introduction: Thiourea derivatives such as phenylthiourea, benzoylthiourea, tenovin, and much more have been reported as anticancer agents. However, the discovery of new anti-cancer compound is still a challenge. Objective: To obtain another promising anti-cancer compound, we have done some initial study (docking, synthesis, and cytotoxic assay) of thiourea derivatives, N-4-methoxybenzoyl-N’-(4-fluorophenyl)thiourea. Methods: First, it has been docked in the SirT1 receptor with PDB ID: 4I5I using Molegro Virtual Docker v5.5. Then, synthesized by two-step reaction using ammonium thiocyanate, 4-methoxybenzoyl chloride, and 4-fluoroaniline, respectively, as precursors. The structure of the desired compound obtained by ultraviolet, infrared,1H-nuclear magnetic resonance (NMR), 13C-NMR, and mass spectrometer. Last, the new compound was screened for the in vitro cytotoxic activity against HeLa cell line by MTT Method. Result: The docking result showed that its re-rank score was lower than hydroxyurea (HU), which predicted its higher biological activity. It corresponded with MTT method result that N-4-methoxybenzoyl-N’-(4-fluorophenyl)thiourea has lower inhibitory concentration 50% more potent than HU as a reference. Conclusion: Thus, it can be developed for the next step of anticancer drug discovery.