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

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-hioxoimidazolidin-4-one derivatives were synthesized and thoroughly characterized by FT-IR, H-1 NMR, C-13 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 Schrodinger 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. (C) 2021 Published by Elsevier B.V.

Automated summary

The study focuses on the synthesis and characterization of 3-phenyl-2-thioxoimidazolidin-4-one derivatives and their potential application in breast cancer treatment. Molecular docking and computational studies suggest that these compounds may have promising activity, with further evaluation of their in vitro and in vivo anticancer activities planned for the future.