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dc.contributor.authorMardani, Zahra
dc.contributor.authorGolsanamlou, Vali
dc.contributor.authorJabbarzadeh, Zahra
dc.contributor.authorMoeini, Keyvan
dc.contributor.authorKhodavandegar, Saba
dc.contributor.authorCarpenter-Warren, Cameron
dc.contributor.authorSlawin, Alexandra M. Z.
dc.contributor.authorWoollins, J. Derek
dc.identifier.citationMardani , Z , Golsanamlou , V , Jabbarzadeh , Z , Moeini , K , Khodavandegar , S , Carpenter-Warren , C , Slawin , A M Z & Woollins , J D 2018 , ' Structural conversion of an oxazolidine ligand upon treatment with copper(I) and (II) halides; structural, spectral, theoretical and docking studies ' , Journal of Coordination Chemistry , vol. Latest Articles .
dc.identifier.otherPURE: 256331328
dc.identifier.otherPURE UUID: f48f0985-f59c-4464-850b-95ff3eefd36d
dc.identifier.otherRIS: urn:8C62E53C333DDB92EB0A14FE107EA545
dc.identifier.otherScopus: 85058190622
dc.identifier.otherORCID: /0000-0002-9527-6418/work/56862016
dc.identifier.otherORCID: /0000-0002-1498-9652/work/59464700
dc.identifier.otherWOS: 000461783300007
dc.description.abstractIn this work, the 2-(2-(pyridin-2-yl)oxazolidin-3-yl)ethanol (AEPC) ligand was prepared under solvent free conditions using ultrasonic irradiation, before reaction with a Cu(NO3)2/KSCN mixture, CuCl2 and CuI, the products of which were characterized by elemental analysis, UV-Vis, FT-IR spectroscopy and single-crystal X-ray diffraction. The X-ray analyses results revealed that AEPC, after reactions with the three copper(I/II) halides, gave structures ([Cu(DEA)Cl2] ( 2 ), DEA = diethanolamine, [Cu(BHEG)2] ( 3 ), BHEG = bis(2-hydroxyethyl)glycinato), however it retains its structure on treatment with Cu(NO3)2/KSCN mixture ([Cu(AEPC)(NCS)2] ( 1 )). The geometrical parameters for the complexes were compared with the Cambridge Structural Database (CSD) and coordination modes for thiocyanate ion were extracted. In the crystal structure of 1 , the copper ion has a distorted square-pyramidal geometry and a CuNpyN2NCSNtertOalc environment in which the AEPC acts as NN'O-donor in a facial coordination mode. In the crystal structure of 2 , the copper ion has a Cu(Nsec)(Oalc)2Cl2 environment and distorted square-pyramidal geometry in which the DEA ligand is coordinated as a mer-NO2-donor. The copper ion in 3 has a CuN2O4 environment and distorted octahedral geometry. The ability of these compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) was investigated by Docking calculations and compared with that of doxorubicin. The thermodynamic stability of 1 and its isomer and also charge distribution patterns were studied by DFT and NBO analysis, respectively.
dc.relation.ispartofJournal of Coordination Chemistryen
dc.rights© 2018 Informa UK Limited, trading as Taylor & Francis Group. This work has been made available online in accordance with the publisher’s policies. This is the author created accepted version manuscript following peer review and as such may differ slightly from the final published version. The final published version of this work is available at
dc.subjectCopper halidesen
dc.subjectDFT calculationsen
dc.subjectCSD studiesen
dc.subjectDocking studiesen
dc.subjectQD Chemistryen
dc.titleStructural conversion of an oxazolidine ligand upon treatment with copper(I) and (II) halides; structural, spectral, theoretical and docking studiesen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews.Office of the Principalen
dc.description.statusPeer revieweden

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