Structural, vibrational, NMR, quantum chemical, DNA binding and protein docking studies of two flexible imine oximes

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dc.authorid0000-0001-7228-2340en_US
dc.contributor.authorKaya, Yunus
dc.date.accessioned2021-03-20T20:14:29Z
dc.date.available2021-03-20T20:14:29Z
dc.date.issued2016
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.description.abstractTwo flexible imine oxime molecules, namely, 3-(pyridin-2-ylmethylimino)-butan-2-one oxime (HL (1)) and 3-(pyridin-2-ylmethylimino)-pentan-2-one oxime (HL (2)) have been synthesized and characterized by elemental analysis, IR and NMR techniques. The conformational behavior was investigated using the density functional theory (DFT) with the B3LYP method combined with the 6-311 ++G(d,p) basis set. As a result of the conformational studies, three stable molecules and the most stable conformer were determined for the both imine oximes. The spectroscopic properties such as vibrational and NMR were calculated for the most stable conformer of the HL (1) and HL (2). The calculation results were applied to simulate infrared spectra of the title compounds, which show good agreement with observed spectra. In addition, the stable three molecules of the both imine oximes have been used to carry out DNA binding and protein docking studies with DNA and protein structures (downloaded from Protein Data Bank) using Discovery Studio 3.5 to find the most preferred binding mode of the ligands inside the DNA and protein cavity.en_US
dc.description.sponsorshipUludag UniversityUludag University; [KUAP(F)2015/20]; [OUAP(F)-2013/14]en_US
dc.description.sponsorshipThis work is a part of a research project KUAP(F)2015/20 and OUAP(F)-2013/14. We thank Uludag University for the financial support.en_US
dc.identifier.doi10.1007/s12039-016-1136-7en_US
dc.identifier.endpage1487en_US
dc.identifier.issn0974-3626
dc.identifier.issn0973-7103
dc.identifier.issue9en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage1479en_US
dc.identifier.urihttp://doi.org/10.1007/s12039-016-1136-7
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1059
dc.identifier.volume128en_US
dc.identifier.wosWOS:000383023200016en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorKaya, Yunus
dc.language.isoenen_US
dc.publisherIndian Acad Sciencesen_US
dc.relation.ispartofJournal Of Chemical Sciencesen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectImine oximeen_US
dc.subjectDFT calculationen_US
dc.subjectspectroscopic propertiesen_US
dc.subjectDNA bindingen_US
dc.subjectprotein bindingen_US
dc.titleStructural, vibrational, NMR, quantum chemical, DNA binding and protein docking studies of two flexible imine oximesen_US
dc.typeArticleen_US

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