Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies

作者：Karakurt Tuncay^*; Tahtaci Hakan; Subasi Nuriye Tuna; Er Mustafa; Agar Erbil

来源：Journal of Molecular Structure, 2016, 1125: 470-480.

DOI：10.1016/j.molstruc.2016.07.013

• Aldehyde
• Thiosemicarbazone
• NMR
• B3LYP
• Beta-lactam

In this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures of all synthesized compounds were elucidated by IR, H-1 NMR, C-13 NMR, elemental analyses techniques. The structure of compound (4) (C9H8N4O2S) was also elucidated by X-ray diffraction analysis. In addition, the theoretical IR spectrum, H-1 NMR and C-13 NMR chemical shift values, frontier molecular orbital values (FMO) of these molecules were analyzed by using Becke-3- Lee-Yang-Parr (B3LYP) method with LanL2DZ basis set. Finally, molecular docking studies were performed on synthesized compounds using the 4DKI beta-lactam protein structure to determine the potential binding mode of inhibitors.

• 出版日期2016-12-5