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Title: Theoretical and experimental electronic transition behaviour study of 2-((4-(dimethylamino)benzylidene)amino)-4-methylphenol and its cytotoxicity
Authors: Uysal, Ülkü Dilek
Ercengiz, Dila
Karaosmanoğlu, Oğuzhan
Berber, Burak
Sivas, Hülya
Berber, Halil
Keywords: Schiff base
Electronic transition
DFT method
Molecular docking
Issue Date: 2021
Publisher: Elsevier
Abstract: In this study, a Schiff base (2-((4-(dimethylamino)benzylidene)amino)-4-methylphenol; 7S2) has been synthesized and characterized with H-1, C-13-NMR, IR and elemental analysis methods. An electronic transition behaviour of the Schiff base has been investigated in the different eight solvents by UV-Vis. spectroscopy. The stable geometry of 7S2 has been determined by DFT method with Gaussian09 program (B3LYP/6-311G(2d, p)). 7S2 has been analysed for its target region selection using the SwissTarget program. A docking study has been performed against DHODH protein while its pharmacokinetic properties has been evaluated using SwissADME, Osiris and Molinspiration. 7S2 has important pharmacokinetic and drug-likeness properties against other FDA approved DHODH inhibitors. Further, 7S2 has been tested with the neutral red uptake assay and found cytotoxic for several cancer cell lines, having IC50 values ranged between 18-23 mu g/mL. According to the pharmacokinetic properties and cytotoxic activities, we suggest that 7S2 may have a potential as an anticancer drug. (C) 2020 Elsevier B.V. All rights reserved.
ISSN: 0022-2860
Appears in Collections:Biyoloji Bölümü Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu

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