Preparation, structural analysis, bioactivity assessment, enzyme and molecular docking calculations of some furan/thiophene-2-carboxamide derivatives.

Some furan/thiophene-2-carboxamide derivatives (1–3) were prepared from acyl chlorides and heterocyclic amine derivatives with good yields, employing synthetic route and their chemical structures were confirmed using different spectroscopic methods including IR, 1H NMR, 13C NMR and elemental analysis. Three different enzyme inhibition effect tests as urease, acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibiting activities, were applied to these compounds. The biological evaluation results clearly showed that the compound 1 showed approximately 9.8-fold more activity against urease enzyme than thiourea standard while the compound 3 showed approximately 4.2-fold more activity against BChE enzyme than galantamine standard. The molecular interaction for each of the target compounds with the active sites of the urease, acetylcholinesterase and butyrylcholinesterase enzymes was investigated by molecular insertion simulations and the results were confirmed the experimental findings. The results also show that compounds such as 1 and 3 carrying thiophene/furan carbocamide moieties could be used promising structures in the development of more potent pharmaceutical agents in the future. [ABSTRACT FROM AUTHOR]