β-Lactam-Synthon-Interceded Synthesis of Isatin-Imidazolidine--thione Conjugates with Structural Validation using Molecular Dynamic Simulations and Cytotoxic Evaluation.

β-Lactam-synthon-interceded synthesis of isatin-imidazolidine- 2-thione conjugates was carried out via base-assisted intermolecular amidolysis of 3-isothiocyanato-2-azetidinones with C-5 substituted isatins. The observed enolization in the assigned structure of the conjugates was validated using molecular dynamic (MD) simulations performed under explicit solvent conditions. The synthesized scaffolds were also evaluated for their cytotoxic profiles against the oesophageal cancer cell line WHCO1. [ABSTRACT FROM AUTHOR]