Files in this item
Coordination of an amino alcoholic Schiff base ligand toward the zinc(II) ion : spectral, structural, theoretical, and docking studies
Item metadata
dc.contributor.author | Esmaeilzadeh, J. | |
dc.contributor.author | Mardani, Z. | |
dc.contributor.author | Moeini, K. | |
dc.contributor.author | Carpenter-Warren, C. | |
dc.contributor.author | Slawin, A.M.Z. | |
dc.contributor.author | Woollins, J.D. | |
dc.date.accessioned | 2023-02-18T00:39:46Z | |
dc.date.available | 2023-02-18T00:39:46Z | |
dc.date.issued | 2022-12-01 | |
dc.identifier | 278226894 | |
dc.identifier | 779944e9-4c3d-4598-80c2-af3c41c73937 | |
dc.identifier | 85125389820 | |
dc.identifier | 000757827300002 | |
dc.identifier.citation | Esmaeilzadeh , J , Mardani , Z , Moeini , K , Carpenter-Warren , C , Slawin , A M Z & Woollins , J D 2022 , ' Coordination of an amino alcoholic Schiff base ligand toward the zinc(II) ion : spectral, structural, theoretical, and docking studies ' , Journal of Structural Chemistry , vol. 62 , no. Supplement issue 1 , pp. S8-S19 . https://doi.org/10.1134/S0022476621130023 | en |
dc.identifier.issn | 0022-4766 | |
dc.identifier.other | RIS: urn:62FB515BB5A045A08984CCEF80D48760 | |
dc.identifier.other | ORCID: /0000-0002-9527-6418/work/109766394 | |
dc.identifier.other | ORCID: /0000-0002-1498-9652/work/109766449 | |
dc.identifier.uri | https://hdl.handle.net/10023/27009 | |
dc.description | Funding: This study was supported by the Iran National Science Foundation (INSF). | en |
dc.description.abstract | A new zinc(II) complex of 2-(((2-((2-hydroxyethyl)amino)ethyl)imino)methyl)phenol (L), [Zn(Lz)Br2] ( 1 ), is prepared and identified by elemental analysis, FTIR and 1H NMR spectroscopy, and single crystal X-ray diffraction. The X-ray structure analysis of 1 reveals a tetrahedrally coordinated zinc(II) complex containing the NO-donor amino alcoholic Schiff base ligand and two bromo ligands. After complexation, the ligand (L) converts to its zwitterionc form (Lz) of phenol → phenolate; amine → ammonium. In this structure, hydrogen bonds between amine and alcohol units form different types of hydrogen bond motifs, including R12(7),R22(7), R22(10), R44(24), R44(30), R66(38), and R66(44). In addition to the hydrogen bonds in this crystal network, there are π–π stacking interactions between the phenyl ring and the imine group. The ability of the ligand and its isostructural complexes [Zn(Lz)Br2] ( 1 ), [Zn(Lz)Cl2] ( 2 ), and [Zn(Lz)I2] ( 3 ) to interact with ten selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II, and B-DNA) is investigated by docking studies. The results show that in some cases, the studied compound can interact with proteins and DNA better than doxorubicin. The charge distribution pattern of the ligand and complex 1 is studied by the NBO analysis. | |
dc.format.extent | 12 | |
dc.format.extent | 968852 | |
dc.language.iso | eng | |
dc.relation.ispartof | Journal of Structural Chemistry | en |
dc.subject | Amino alcohol | en |
dc.subject | DFT | en |
dc.subject | Docking study | en |
dc.subject | Protein | en |
dc.subject | Schiff base | en |
dc.subject | Zinc | en |
dc.subject | QD Chemistry | en |
dc.subject | DAS | en |
dc.subject | AC | en |
dc.subject | MCC | en |
dc.subject.lcc | QD | en |
dc.title | Coordination of an amino alcoholic Schiff base ligand toward the zinc(II) ion : spectral, structural, theoretical, and docking studies | en |
dc.type | Journal article | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | 10.1134/S0022476621130023 | |
dc.description.status | Peer reviewed | en |
dc.date.embargoedUntil | 2023-02-18 |
This item appears in the following Collection(s)
Items in the St Andrews Research Repository are protected by copyright, with all rights reserved, unless otherwise indicated.