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dc.contributor.authorÇelik, Sefaen_US
dc.contributor.authorÖzkök, Fundaen_US
dc.contributor.authorÖzel, Ayşen E.en_US
dc.contributor.authorŞahin, Yeşim Mügeen_US
dc.contributor.authorAkyüz, Sevimen_US
dc.contributor.authorSığırcı, Belgi Direnen_US
dc.contributor.authorKahraman, Beren Basaranen_US
dc.contributor.authorDarıcı, Hakanen_US
dc.contributor.authorKaraöz, Erdalen_US
dc.date.accessioned2019-05-24T13:35:12Z
dc.date.available2019-05-24T13:35:12Z
dc.date.issued2019-03
dc.identifier.citationCelik, S., Ozkok, F., Ozel, A. E., Sahin, Y. M., Akyuz, S., Sigirci, B. D., . . . Karaoz, E. Synthesis, FT-IR and NMR characterization, antimicrobial activity, cytotoxicity and DNA docking analysis of a new anthraquinone derivate compound. Journal of Biomolecular Structure & Dynamics, 15. doi:10.1080/07391102.2019.1587513en_US
dc.identifier.issn0739-1102
dc.identifier.issn1538-0254
dc.identifier.urihttps://hdl.handle.net/20.500.12294/1396
dc.descriptionŞahin, Yeşim Müge (Arel Author)en_US
dc.description.abstractA new anthraquinone [1-(2-Aminoethyl)piperazinyl-9,10-dioxo-anthraquinone] derivative was synthesized and characterized by density functional theory (DFT) calculations, experimental and theoretical vibrational spectroscopy and NMR techniques. The most stable molecular structure of the title molecule was determined by DFT B3LYP method with 6-31++G(d,p) and 6-311++G(d,p) basis sets. The fundamental vibrational wavenumbers, IR and Raman intensities for the optimized structure of the investigated molecule were calculated and compared with the experimental vibrational spectra. The vibrational assignment of the molecule was done using the potential energy distribution analysis. The molecular electrostatic potential (MEP), highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) were also calculated. The antibacterial activities of the new anthraquinone derivative against Gram-positive and Gram-negative bacteria were determined, and it was shown that the highest effectiveness was against Staphylococcus aureus and S. epidermidis while no activity was against Gram-negative bacteria. Moreover, the antimycotic activity of the title compound was examined and the cytotoxicity of anthraquinone derivate was determined. In order to find the possible inhibitory activity of the title compound, molecular docking of the molecule was carried out against DNA. The results indicated that the mentioned compound has a good binding affinity to interact with the DC3, DG4, DA5, DC21 and DC23 residues of DNA via the intermolecular hydrogen bonds.en_US
dc.language.isoengen_US
dc.publisherTaylor & Francisen_US
dc.relation.ispartofJournal of Biomolecular Structure & Dynamicsen_US
dc.identifier.doi10.1080/07391102.2019.1587513en_US
dc.identifier.doi10.1080/07391102.2019.1587513
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAnthraquinoneen_US
dc.subjectCytotoxicityen_US
dc.subjectDFT Calculationsen_US
dc.subjectMolecular Dockingen_US
dc.subjectVibrational Analysisen_US
dc.titleSynthesis, FT-IR and NMR characterization, antimicrobial activity, cytotoxicity and DNA docking analysis of a new anthraquinone derivate compounden_US
dc.typearticleen_US
dc.departmentİstanbul Arel Üniversitesi, Mühendislik ve Mimarlık Fakültesi, Biyomedikal Mühendisliği Bölümüen_US
dc.authoridhttps://orcid.org/0000-0002-5570-9143en_US
dc.identifier.startpage1en_US
dc.identifier.endpage15en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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