Microwave‐Expedited Green Synthesis, Photophysical, Computational Studies of Coumarin‐3‐yl‐thiazol‐3‐yl‐1,2,4‐triazolin‐3‐ones and Their Anticancer Activity

Mild and efficient synthesis of 5‐methyl‐4‐[(2 Z )‐4‐(2‐oxo‐2 H ‐chromen‐3‐yl)‐2‐(4‐arylimino)thiazol‐3(2 H )‐yl]‐2‐(4‐aryl)‐2 H ‐1,2,4‐triazol‐3(4 H )‐ones 7(h–s ) has been developed using microwave assisted multicomponent route. The molecular structures of these novel compounds were characterized and the photophysical and thermal properties were investigated elaborately using absorption, fluorescence, fluorescence decay lifetimes and thermo gravimetric analysis. Solvatochromism was studied as a function of polarity of the solvents. The ground and excited states of electronic geometric optimizations were computed using density functional theory (DFT and TD‐DFT). The orientation of atomic orbitals and their energies were supported by HOMO‐LUMO calculations. Electrostatic potential (ESP) maps indicated the electron density predicting the reactive sites. Compounds 7(h–s) were docked into the epidermal growth factor receptor (EGFR) tyrosine kinase domain which formed a stable complex with good C‐score values. The title compounds were evaluated for their anticancer activity against A549, MDA‐MBA‐231, HeLa and K562 cancer cell lines which showed sensitivity against most of the tested compounds.