β-lactam-synthon-interceded synthesis of isatin-imidazolidine-2-thione conjugates with structural validation using molecular dynamic simulations and cytotoxic evaluation
Department of Chemistry, Guru Nanak Dev University, Amritsar 143005, India; Department of Chemistry, Durban University of Technology, Durban 4000, South Africa; Division of Medical Biochemistry, University of Cape Town, Anzio Road, Observatory 7925, South Africa
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. © Georg Thieme Verlag Stuttgart · New York.
2 azetidinone derivative; 3 isothiocyanato 2 azetidinone derivative; beta lactam derivative; beta lapachone; cytotoxic agent; imidazolidine derivative; isatin derivative; isatin imidazolidine 2 thione conjugate; lapachol; solvent; unclassified drug; amidolysis; article; cancer cell; chemical reaction; conjugation; controlled study; drug cytotoxicity; drug structure; drug synthesis; enolization; IC 50; molecular dynamics