Synthesis, ADMET and Docking Studies of Novel Pyrazoles Incorporating Coumarin Moiety as Tyrosine Kinase (Src) Inhibitors

Abstract

Novel pyrazoles incorporating coumarin moiety have been synthesized by the 1,3-dipolar cycloaddition reaction of the nitrilimines that were generated in situ from hydrazonyl halides by the action of triethylamine and the enaminone named E-3-(3-(dimethylamino)acryloyl)-8-methoxy-2H-chromen-2-one (1) in dry benzene for 6 h. These novel compounds' chemical structures were elucidated by physical and spectral techniques, including FTIR, 1H-NMR, 13C-NMR, 1H-13C HMBC NMR, and mass spectra. These molecules were predicted to show tyrosine kinase inhibition activity, which was further validated by docking studies. These molecules also showed good ADMET properties and passed Lipinski’s filters for drug-likeness. These results collectively paved the way for developing pyrazoles incorporating coumarin moiety as possible tyrosine kinase inhibitors.