Novel thiazoline derivatives: Synthesis, characterisation, and molecular docking investigations as potential anticancer agents

To synthesise new thiazoline derivative compounds and evaluate their structural characteristics and molecular binding affinities in comparison to the standard drug 5-fluorouracil.

New thiazoline derivatives were synthesised by reacting equimolar amounts of carbon disulfide and 3-chloroacetyl-2,4‑dione with aromatic amine derivatives in absolute ethanol. The melting points of the synthesised compounds were determined using an Electro Melting Point Apparatus. Structural characterisation was carried out utilizing Fourier-transform infrared spectroscopy (FTIR-8400), proton nuclear magnetic resonance (¹HNMR ),carbon-13 nuclear magnetic resonance (¹³CNMR ), and gas chromatography-mass spectrometry GC–MS, model MASS-ll. Molecular docking studies were performed using AutoDock Vina to assess the binding interactions between the synthesised compounds and selected protein targets, with comparisons made to the binding affinity of 5-fluorouracil. The synthesised thiazoline derivatives exhibited distinct melting points and were successfully characterised by the applied spectroscopic techniques. Molecular docking results revealed that the free binding energies of the synthesised compounds with the target proteins were higher than those of 5-fluorouracil, suggesting potentially stronger protein-ligand interactions. The newly synthesised thiazoline derivatives demonstrate promising binding affinities towards target proteins, surpassing those of the conventional drug 5-fluorouracil, and thus may serve as potential candidates for further pharmaceutical development.