Chalcone derivative, ethyl 2-(4-(3-(benzo[]thiophen-2yl)acryloyl)phenoxy)acetate (), was synthesized. Compound was characterized by proton and carbon-13 nuclear magnetic resonance (H- and C- NMR), fourier transform infrared (FTIR) and mass (LC-ESI-MS/MS) spectroscopic methods. Density Functional Theory (DFT) calculations for compound 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 were obtained. The evaluations reveal that the calculation results support the experimental results. The inhibition effects of compound on cholinesterases and GST enzyme were investigated. K and inhibition concentration (IC) values were calculated separately. Ki values of compound 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 supported the enzym inhibition activity exhibiting high inhibition constant and binding energy for three receptors. Compound 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.
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