Theoretical and experimental electronic transition behaviour study of 2-((4-(dimethylamino) benzylidene)amino) -4-methylphenol and its cytotoxicity

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dc.authorid0000-0003-2028-7339en_US
dc.contributor.authorUysal, U.D.
dc.contributor.authorErcengiz, D.
dc.contributor.authorKaraosmanoğlu, Oğuzhan
dc.contributor.authorBerber, B.
dc.contributor.authorSivas, H.
dc.contributor.authorBerber, H.
dc.date.accessioned2021-01-10T06:54:48Z
dc.date.available2021-01-10T06:54:48Z
dc.date.issued2020
dc.departmentKMÜ, Kamil Özdağ Fen Fakültesi, Biyoloji Bölümüen_US
dc.descriptionWOS:000609154800002en_US
dc.description.abstractIn 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.en_US
dc.description.sponsorshipAnadolu Üniversitesi, Anadolu: 1102F027, 1509F633, 1304F064en_US
dc.description.sponsorshipThe authors are grateful to the Anadolu University Scientific Research Projects (Project No. 1509F633 and 1102F027 ) for financial support. The authors also gratefully thank to Anadolu University Scientific Research commission for supporting Gaussian 09 and Gauss View 5.0 programs with the projects (Project No: 1304F064 ). We would like to thank to Anadolu University for providing the opportunity to use the CS ChemBioDraw Ultra 16.0.1.4 for Microsoft Windows program.en_US
dc.identifier.citationUysal, 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.
dc.identifier.doi10.1016/j.molstruc.2020.129370
dc.identifier.issn0022-2860
dc.identifier.scopus2-s2.0-85092932105
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.129370
dc.identifier.urihttps://hdl.handle.net/11492/3982
dc.identifier.volume1227en_US
dc.identifier.wosWOS:000609154800002
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Sceince
dc.indekslendigikaynakScopus
dc.institutionauthorKaraosmanoğlu, Oğuzhan
dc.language.isoen
dc.publisherElsevier B.V.en_US
dc.relation.journalJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCytotoxicityen_US
dc.subjectDFT Methoden_US
dc.subjectDrug-Likenessen_US
dc.subjectElectronic Transitionen_US
dc.subjectMolecular Dockingen_US
dc.subjectSchiff Baseen_US
dc.titleTheoretical and experimental electronic transition behaviour study of 2-((4-(dimethylamino) benzylidene)amino) -4-methylphenol and its cytotoxicityen_US
dc.typeArticle

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