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Chalcone derivative, ethyl 2-(4-(3-(benzo[ b ]thiophen-2yl)acryloyl)phenoxy)acetate ( I ), was synthesized. Compound  I  was characterized by proton and carbon-13 nuclear magnetic resonance ( 1 H- and  13 C- NMR), fourier transform infrared (FTIR) and mass (LC-ESI-MS/MS) spectroscopic methods. Density Functional Theory (DFT) calculations for compound  I  were performed at B3LYP/6-311++G(d,p) level. Optimized geometry, frontier molecular orbitals (HOMO; highest occupied molecular orbital; LUMO: lowest unoccupied molecular orbital), IR and NMR parameters of compound  I  were obtained. The evaluations reveal that the calculation results support the experimental results. The inhibition effects of compound  I  on cholinesterases and GST enzyme were investigated. K i  and inhibition concentration (IC 50 ) values were calculated separately. Ki values of compound  I  were found for GST 14.19 ± 2.15, for AChE 11.13 ± 1.22 and for BChE 8.74 ± 0.76 recpectively. The docking analysis of compound  I  supported the enzym inhibition activity exhibiting high inhibition constant and binding energy for three receptors. Compound  I  is strongly bound to AChE, huBChE and Glutathione S-transferase with binding energies −11.24, −8.56 and −10.39 kcal/mol, respectively. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

New chalcone derivative, ethyl 2-(4-(3-(benzo[ b ]thiophen-2-yl)acryloyl)phenoxy)acetate: synthesis, characterization, DFT study, enzyme inhibition activities and docking study