Theoretical and experimental electronic transition behaviour study of 2-((4-(dimethylamino) benzylidene)amino) -4-methylphenol and its cytotoxicity
Yükleniyor...
Dosyalar
Tarih
2020
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier B.V.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, a Schiff base (2-((4-(dimethylamino)benzylidene)amino)-4-methylphenol; 7S2) has been synthesized and characterized with 1H, 13C-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 µg/mL. According to the pharmacokinetic properties and cytotoxic activities, we suggest that 7S2 may have a potential as an anticancer drug. © 2020 Elsevier B.V.
Açıklama
WOS:000609154800002
Anahtar Kelimeler
Cytotoxicity, DFT Method, Drug-Likeness, Electronic Transition, Molecular Docking, Schiff Base
Kaynak
WoS Q Değeri
Q3
Scopus Q Değeri
Q1
Cilt
1227
Sayı
Künye
Uysal, U.D., Ercengiz, D., Karaosmanoğlu, O., Berber, B., Sivas, H. (2020). Theoretical and experimental electronic transition behaviour study of 2-((4-(dimethylamino) benzylidene)amino) -4-methylphenol and its cytotoxicity. Journal of Molecular Structure.
