A Facile One-Pot, Three-Component Synthesis of a New Series of Thiazolyl Pyrazoles: Anticancer Evaluation, ADME and Molecular Docking Studies

A series of thiazolyl pyrazoles ( 4a–f, 6a–f , and 8a–b ) were synthesized by a conventional method using thiosemicarbazide, substituted phenacyl bromides, or substituted 3-(2-bromoacetyl) coumarins, 1-Boc-3-cyano-4-pyrrolidone, or 1-Boc-3-cyano-4-piperidone. All synthesized compounds' structures were confirmed by spectral ( 1 H- and 13 C-NMR, FTIR, Mass) and analytical data. The target compounds were screened for their in vitro anticancer activity. The results found that the compound 8a and 8b has shown significant antiproliferative activity against HeLa, A549, and MDA-MB-231 cancer lines. Furthermore, in silico ADME profiles were also predicted to set effective lead candidates for future anticancer drug discovery initiatives. The synthesized thiazolyl pyrazoles derivatives were further subjected to docking simulations, and the results were in agreement with the in vitro results.