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

ABSTRACT: Pyrazoles, thiazoles and fused thiazoles have been reported to possess many biological activities. 3-Methyl-5-oxo-4-(2-arylhydrazono)-4,5-dihydro-1H-pyrazole-1-carbothioamides 3a,b (obtained from the reaction of ethyl 3-oxo-2-(2-arylhydrazono)butanoates 1a,b with thiosemicarbazide) could be transformed into a variety of thiazolyl-pyrazole derivatives 6a-h, 10a-c, 15a-c, 17, 19 and 21 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 (10a: - 3.4 kcal/mol, 6d: - 3.0 kcal/mol, 15a: - 2.2 kcal/mol, 3a: - 1.6 kcal/mol, and 21: - 1.3 kcal/mol) against the active site of the epidermal growth factor rec

SUBMITTER: Sayed AR 

PROVIDER: S-EPMC6760062 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature