Evaluation of 3-ethyl-5-fluoro-2-phenylimino-thiazolidin-4-one derivatives: Molecular docking against kinase protein and ADME studies

A number of new compounds have been synthesized by the authors containing fluorinated thiazolidin-4-one ring. With the aim to assess the anti-cancer potential of all the synthesized derivatives,theywere computationally tested against 1T46 C-Kit Tyrosine Kinase protein. Almost all of the evaluated derivatives showed decent affinity towards the protein, with favourable binding poses through hydrogen bonding, halogen binding and pi-sigma bonding. The amino acid lysine at position 623 in the protein chain exhibited hydrogen bond formation with each compound, along with other amino acids. Furthermore, the in silico ADME predictions suggest that the majority of the synthesized compounds exhibit favourable drug-like characteristics, with low potential for adverse effects and toxicity. The molecules possessing oxygen-containing functionalities such as –NO₂, -OCF₃, -OCF₂CF₂H and –OH have been shown to be able to cross the Human Intestinal lining. The fluorine-containing moieties such as difluoro, trifluoro, -CF₃, chloro-fluoro, and difluorobenzylamino were predicted in order to cross BBB (Blood-Brain-Barrier). Current study has revealed that the synthesized compounds show promising anticancer potential.