Synthesis, FT-IR and NMR characterization, antimicrobial activity, cytotoxicity and DNA docking analysis of a new anthraquinone derivate compound

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dc.authoridHakan Darıcı / 0000-0001-9393-554Xen_US
dc.authoridErdal Karaöz / 0000-0002-9992-833X
dc.authorscopusidHakan Darıcı / 22333489600
dc.authorscopusidErdal Karaöz / 7003448087
dc.authorwosidHakan Darıcı / AAG-4316-2019
dc.authorwosidErdal Karaöz / AAO-1470-2020
dc.contributor.authorÇelik, Sefa
dc.contributor.authorÖzkök, Funda
dc.contributor.authorÖzel, Aysen E.
dc.contributor.authorŞahin, Yeşim Müge
dc.contributor.authorAkyüz, Sevim
dc.contributor.authorSığırcı, Belgi Diren
dc.contributor.authorKahraman, Beren Başaran
dc.contributor.authorDarıcı, Hakan
dc.contributor.authorKaraöz, Erdal
dc.date.accessioned2020-08-30T20:06:53Z
dc.date.available2020-08-30T20:06:53Z
dc.date.issued2020
dc.departmentİstinye Üniversitesi, Tıp Fakültesi, Temel Tıp Bilimleri Bölümüen_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. [GRAPHICS]en_US
dc.description.sponsorshipIstanbul UniversityIstanbul University [ONAP-2423, BEK-2017-26190, BEK-2017-26731]en_US
dc.description.sponsorshipThis study was supported by the Research funds of Istanbul University [ONAP-2423, BEK-2017-26190, BEK-2017-26731]en_US
dc.identifier.citationCelik, S., Ozkok, F., Ozel, A. E., Müge Sahin, Y., Akyuz, S., Sigirci, B. D., ... & Karaoz, E. (2020). Synthesis, FT-IR and NMR characterization, antimicrobial activity, cytotoxicity and DNA docking analysis of a new anthraquinone derivate compound. Journal of Biomolecular Structure and Dynamics, 38(3), 756-770.en_US
dc.identifier.doi10.1080/07391102.2019.1587513en_US
dc.identifier.endpage770en_US
dc.identifier.issn0739-1102en_US
dc.identifier.issn1538-0254en_US
dc.identifier.issue3en_US
dc.identifier.pmid30890106en_US
dc.identifier.scopus2-s2.0-85063719118en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage756en_US
dc.identifier.urihttps://doi.org/10.1080/07391102.2019.1587513
dc.identifier.urihttps://hdl.handle.net/20.500.12713/646
dc.identifier.volume38en_US
dc.identifier.wosWOS:000465808500001en_US
dc.identifier.wosqualitySuppresseden_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorDarıcı, Hakanen_US
dc.institutionauthorKaraöz, Erdalen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Incen_US
dc.relation.ispartofJournal of Biomolecular Structure & Dynamicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_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

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