Synthesis, in vitro anticancer evaluation and in silico studies of novel imidazo[2,1-b]thiazole derivatives bearing pyrazole moieties

Abstract

A series of imidazo[2,1-b]thiazoles bearing pyrazole moieties 4–6(a–c) was synthesized through the reaction of 6-hydrazinylimidazo[2,1-b]thiazoles 3a–c with different β-dicarbonyl compounds. Eleven compounds were screened at the National Cancer Institute (NCI), USA for anticancer activity at a single dose (10 μM). The in vitro anticancer evaluation revealed that compounds 2a and 4–6(a) exhibited increased potency towards CNS SNB-75 and Renal UO-31 cancer cell lines. COMPARE analyses showed strong to considerable correlations with rapamycin (mTOR inhibitor). The results of assessment of toxicities, druglikeness, and drug score profiles of compounds 2a and 4–6(a) are promising. Some of the target compounds showed good docking scores with potential anticancer targets, chosen based on pharmacophore mapping of the established derivatives.