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In this study, two novel series of thiazolylhydrazone derivatives containing 4-ethylpiperazine ( 3a–3f ) and 4-methoxyphenylpiperazine ( 3g – 3l ) side chains were synthesized and their structures were characterized by spectral ( 1 H NMR,  13 C NMR, and MS spectra) analyses.  In vitro  inhibitory activities of synthesized compounds against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) were determined by Ellman method. According to the results, all compounds showed a weak inhibitory effect on AChE, while promising results were obtained on BChE. Among the synthesized compounds, the activities of the derivatives carrying 4-ethylpiperazine ( 3a–3f ) structure were found to be more effective than the compounds carrying 4-methoxyphenyl piperazine ( 3g – 3l ) derivatives. Especially, compound  3f  bearing the nitro substituent was found to be the most promising compound on BChE in the series. The absorption, distribution, metabolism, and excretion (ADME) parameters of the synthesized compounds were predicted by using the SwissADME server. The potential binding mode and stability of compound  3f  with BChE were investigated by the molecular docking and dynamics simulations. The results showed that  3f  was strongly bound up with BChE with the optimal conformation; in addition, their binding free energy reached −167.936 ± 13.109 kJ/mol.

zeitschrift für naturforschung c

Synthesis, characterization, molecular docking, dynamics simulations, and  in silico  absorption, distribution, metabolism, and excretion (ADME) studies of new thiazolylhydrazone derivatives as butyrylcholinesterase inhibitors