Design, efficient synthesis and molecular docking of some novel thiazolyl-pyrazole derivatives as anticancer agents.

Pyrazoles, thiazoles and fused thiazoles have been reported to possess many biological activities. 3-Methyl-5-oxo-4-(2-arylhydrazono)-4,5-dihydro-1-pyrazole-1-carbothioamides , (obtained from the reaction of ethyl 3-oxo-2-(2-arylhydrazono)butanoates , with thiosemicarbazide) could be transformed into a variety of thiazolyl-pyrazole derivatives -, -, -, , and via their reaction with a diversity hydrazonoyl chlorides as well as bromoacetyl derivatives. Moreover, the computational studies were carried out for all new compounds. The results indicated that five compounds showed promising binding affinities : - 3.4 kcal/mol, : - 3.0 kcal/mol, : - 2.2 kcal/mol, : - 1.6 kcal/mol, and : - 1.3 kcal/mol) against the active site of the epidermal growth factor receptor kinase (EGFR). The cytotoxicity of the potent products , , , , and was examined against human liver carcinoma cell line (HepG-2) and revealed activities close to Doxorubicin standard drug. There was an understanding between the benefits of restricting affinities and the data obtained from the practical anticancer screening of the tested compounds.