β-Lactam-Synthon-Interceded Synthesis of Isatin–Imidazolidine-2-thione Conjugates with Structural Validation using Molecular Dynamic Simulations and Cytotoxic Evaluation

Abstract

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.

Key words

β-lactam synthon - imidazolidine-2-thione - intermolecular amidolysis - cytotoxicity - molecular dynamic simulations

• References and Notes

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