Future medicinal chemistry · 2026
Hybridization of isatin and benzoxazolinone via a diethyl spacer: a new scaffold for breast cancer drug discovery.
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Chauhan Garima, Kumar Sahil, Pathak Dharam Pal, Kumar Deepak, Rawat Ravi, Iqbal Azhar, Dubey Pragya, Sharma Satyam, Neha Kumari
Аннотация
AIM: The present study mainly focused to design and synthesized isatin and benzoxazolinone hybrids via a diethyl linker and evaluate their anti-breast cancer activities.
MATERIALS AND METHODS: Five distinct types of isatin-benzoxazolinone derivatives were designed here using the diethyl chain as a linker, and in these molecules, the ketone group of isatin (IST) was treated with urea, thiourea, hydrazine, semicarbazide, and thiosemicarbazide resulting in the formation of corresponding schiff-base derivatives. The binding interactions of all five designed compounds were explored along with the reference ligands axitinib and sorafenib, with the vascular endothelial growth factor receptor-2 (VEGFR-2) (PDB ID: 4AG8) molecular docking and molecular dynamics (MD) simulations. BIT was then synthesized, characterized by IR, LCMS, 1H NMR, and further anticancer activity assessed against MCF-7 cell line using sorafenib as standard.
RESULTS: Molecular docking revealed that compound BIT (hybrid in which ketone group of isatin clubbed with thiosemicarbazide) exhibited a docking score of -10.2 kcal/mol, surpassing the binding affinities of the reference ligands axitinib and sorafenib, highlighting its promising potential.
CONCLUSION: The BIT compound was evaluated, and the results indicated that it exhibited significant inhibitory activity against MCF-7 cells at a concentration of 30 mM.
MATERIALS AND METHODS: Five distinct types of isatin-benzoxazolinone derivatives were designed here using the diethyl chain as a linker, and in these molecules, the ketone group of isatin (IST) was treated with urea, thiourea, hydrazine, semicarbazide, and thiosemicarbazide resulting in the formation of corresponding schiff-base derivatives. The binding interactions of all five designed compounds were explored along with the reference ligands axitinib and sorafenib, with the vascular endothelial growth factor receptor-2 (VEGFR-2) (PDB ID: 4AG8) molecular docking and molecular dynamics (MD) simulations. BIT was then synthesized, characterized by IR, LCMS, 1H NMR, and further anticancer activity assessed against MCF-7 cell line using sorafenib as standard.
RESULTS: Molecular docking revealed that compound BIT (hybrid in which ketone group of isatin clubbed with thiosemicarbazide) exhibited a docking score of -10.2 kcal/mol, surpassing the binding affinities of the reference ligands axitinib and sorafenib, highlighting its promising potential.
CONCLUSION: The BIT compound was evaluated, and the results indicated that it exhibited significant inhibitory activity against MCF-7 cells at a concentration of 30 mM.