Design, synthesis, biological evaluation, and <i>in silico</i> studies of novel 1,3-thiazole derivatives

analyses. A 100 ns molecular dynamics simulation of the 4l-4J5T complex further confirmed its structural stability after 60 ns, with key residues Glu428 and Asn452 maintaining hydrogen bond interactions for approximately 80% of the simulation time. In addition, ADMET predictions indicated that compound 4l possesses favourable pharmacokinetic properties. Collectively, these findings highlight a novel thiazole-based scaffold exhibiting multi-target biological activity and underscore its promising potential for further drug development.