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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.

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