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dc.contributor.authorMardani, Zahra
dc.contributor.authorKazemshoar-Duzduzani, Reza
dc.contributor.authorMoeini, Keyvan
dc.contributor.authorHajabbas-Farshchi, Alireza
dc.contributor.authorCarpenter-Warren, Cameron
dc.contributor.authorSlawin, Alexandra M.Z.
dc.contributor.authorWoollins, J. Derek
dc.identifier.citationMardani , Z , Kazemshoar-Duzduzani , R , Moeini , K , Hajabbas-Farshchi , A , Carpenter-Warren , C , Slawin , A M Z & Woollins , J D 2018 , ' Anticancer activities of a β-amino alcohol ligand and nanoparticles of its copper(II) and zinc(II) complexes evaluated by experimental and theoretical methods ' , RSC Advances , vol. 8 , no. 50 , pp. 28810-28824 .
dc.identifier.otherPURE: 255716432
dc.identifier.otherPURE UUID: 798ebbe3-fbf4-4522-981c-7f0faf5a9e7a
dc.identifier.otherScopus: 85052053865
dc.identifier.otherORCID: /0000-0002-9527-6418/work/56861632
dc.identifier.otherORCID: /0000-0002-1498-9652/work/59464676
dc.identifier.otherWOS: 000442616800063
dc.descriptionThis study was supported financially by the Iran National Science Foundation (INSF).en
dc.description.abstract2-(2-(2-Hydroxyethylamino)ethylamino)cyclohexanol (HEAC) and copper and zinc complexes, [Cu(HEAC)Cl]Cl ( 1 ), [Cu(HEAC)Br]Br ( 2 ), [Zn(HEAC)Cl2] ( 3 ), were prepared and identified by elemental analysis, FT-IR, UV-Vis, 1H NMR spectroscopy and single-crystal X-ray diffraction. Also nanoparticles of 1 - 3 were prepared for anticancer studies by ultrasonic irradiation. Particle size and morphology of the nano particles are investigated by PXRD and SEM, respectively. X-ray analysis revealed that the ionic complexes 1 and 2 are isostructural. In the structure of complexes 1 and 2, the metal atom has a CuN2O2X (X: Cl ( 1 ), Br ( 2 )) environment with square-pyramidal geometry, containing the tetradentate N2O2-donor HEAC. The bond length of the axial position in the square-pyramidal geometry of 1 and 2 is elongated. Complex 3 has a ZnN2OCl2 environment with trigonal bipyramidal geometry around the zinc atom in which the HEAC acts as mer-N2O-donor. The ability of HEAC and nano particles 1 - 3 to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) are investigated by docking calculations. For examination of the docking results, the in vitro activities of four compounds against the human leukemia cell line K562 were investigated by evaluation of IC50 values and mode of cell death (apoptosis). The thermodynamic stability of the compounds along with the charge distribution pattern were studied by DFT and NBO analysis, respectively.
dc.relation.ispartofRSC Advancesen
dc.rights© 2018 The Author(s). Open Access Article. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.en
dc.subjectQD Chemistryen
dc.subjectChemical Engineering(all)en
dc.titleAnticancer activities of a β-amino alcohol ligand and nanoparticles of its copper(II) and zinc(II) complexes evaluated by experimental and theoretical methodsen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
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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