Exploring thiazole based thiosemicarbazide as a potent inhibitor of acetylcholinesterase and butyrylcholinesterase enzyme and their molecular docking studies

Abstract Based on the pharmacological significance of thiazole derivatives, we synthesized hybrid analogs of thiazole containing thiosemicarbazide moiety and screened them for their acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibition. Most of the examined substances showed preference for BChE over AChE. However, analog 3 was found to be dual inhibitor of both AChE and BChE with IC 50 value of 0.15 ± 0.01 for AChE and 0.15 ± 0.01 for BChE when compared with the standard drug donepezil (IC 50 = 0.016 ± 0.01 for AChE and 0.30 ± 0.010 for BChE). Analogs 1, 3, 9 and 13 found to be selective inhibitor of BChE having IC 50 value ranging from 0.20 ± 0.01 to 0.35 ± 0.01. Molecular docking research conducted to investigate the binding insights into the enzyme. According to the binding mode study, all these inhibitors comfortably accommodated in the active sites of the enzymes BChE.