Thiosemicarbazones are biochemically interesting compounds which exert a wide range of biological activities, and, thanks to this property, are promising, as drugs, in the treatment of many diseases. Metal complexes may inhibit the protein synthesis because of interference in the cellular respiration. Cancer is leading cause of fatality in recent years and remained as a challenge for the world [2-3]. It is known that the study of the influence of the aromatic/aliphatic nature of the parent aldehyde/ketone on the overall hydrophobicity/hydrophilicity of the molecule, also modulated by the presence of hydrophilic fragments on the terminal amino group, can help improve our understanding of the relationship between the thiosemicarbazone molecular structure and the biological activity exerted. Optimized structures are calculated in B3lyp, HF and m062x, method 3-21g, 6-31g, sdd basis set. The 1H-NMR, 12C-NMR, UV-VİS and IR spectra of these ligands will be examined by looking at their spectroscopic properties. At the same time, Molecular docking calculations are carried out between studied ligand and the 3DJU that is crystal structure of human BTG2 at DockingServer. Anti-cancer properties will be examined by the most optimized structures of ligands.  

Keywords - vanillin thiosemicarbazone derivatives, Molecular docking, DFT, spectroscopy

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