Design, synthesis, characterization, molecular docking and computational studies of 3-phenyl-2-thioxoimidazolidin-4-one derivatives

•3-phenyl-2-thioxoimidazolidin-4-one derivatives were synthesized and characterized.•The 3D structure was confirmed by single crystal X-ray diffraction method.•Compounds (5a-c) showed notable binding interactions with the Estrogen receptor.•Theoretical calculations by DFT & Hirschfield surface were studied. Breast cancer is the most widely recognized intrusive disease in women and the second leading cause of cancer death worldwide. Thiohydantoins possess wide and interesting pharmacological properties such as antitumor agents, anticonvulsants, antidepressants, antiviral, antithrombotic activities, etc. 3-phenyl-2-thioxoimidazolidin-4-one derivatives were synthesized and thoroughly characterized by FT-IR, 1H NMR, 13C NMR spectroscopic techniques. The structures of the compounds (5a-c) were further confirmed by single-crystal XRD analysis. Molecular docking studies were utilized to foresee the binding interactions of 3-phenyl-2-thioxoimidazolidin-4-one derivatives with the Estrogen Receptor (3ERT) and evaluated their ADME properties for finding the lead compound. Receptor-ligand docking studies were executed using Schrödinger software. Computational studies such as Density Functional Theory and Hirshfeld surface analysis were used to identify the electronic states and molecular parameters of the compounds (5a-c). Further, in vitro and in vivo anticancer activities of these compounds will be evaluated in future. [Display omitted]