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SETSCI - Volume 3 (2018)
ISAS2018-Winter - 2nd International Symposium on Innovative Approaches in Scientific Studies, Samsun, Turkey, Nov 30, 2018

Investigation of Spectroscopic, Theoretical and Molecular Docking of vanillin thiosemicarbazone derivatives (ISAS2018-Winter_181)
Burak Tüzün1*, Sultan Erkan2
1Sivas Cumhuriyet University  , Sivas, Turkey
2Sivas Cumhuriyet University  , Sivas, Turkey
* Corresponding author: btuzun@cumhuriyet.edu.tr
Published Date: 2019-01-14   |   Page (s): 947-953   |    20     5

ABSTRACT 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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2) Sarigül M., Deveci P., Köse M., Arslan U., Dagi H.T., Kurtoglu M., journal of molecular structure 2015, 1096, 64-73
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