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  • Theoretical, biological and in silico studies of pendant-armed heteroleptic copper(II) phenolate complexes

    Author(s)
    Arthi, P
    Mahendiran, D
    Shobana, S
    Srinivasan, P
    Rahiman, A Kalilur
    Griffith University Author(s)
    Dharmasivam, Mahendiran
    Year published
    2018
    Metadata
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    Abstract
    A new series of pendant-armed heteroleptic copper(II) phenolate complexes of the type [CuL1−3(diimine)] (1–6) have been synthesized by the reaction of pendant-armed ligands 2,2’-(benzoyliminodiethylene)bissalicylidene (H2L1), 2,2’-(4-nitrobenzoyliminodiethylene)bissalicylidene (H2L2) or 2,2’-(3,5-dinitrobenzoyliminodiethylene)bissalicylidene (H2L3) with coligands (diimine; 2,2′-bipyridyl (bpy) or 1,10-phenanthroline (phen)) in the presence of copper(II) chloride, and characterized by spectroscopic techniques. The seven coordinated pentagonal-bipyramidal geometry around the copper(II) center was inferred from the electronic ...
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    A new series of pendant-armed heteroleptic copper(II) phenolate complexes of the type [CuL1−3(diimine)] (1–6) have been synthesized by the reaction of pendant-armed ligands 2,2’-(benzoyliminodiethylene)bissalicylidene (H2L1), 2,2’-(4-nitrobenzoyliminodiethylene)bissalicylidene (H2L2) or 2,2’-(3,5-dinitrobenzoyliminodiethylene)bissalicylidene (H2L3) with coligands (diimine; 2,2′-bipyridyl (bpy) or 1,10-phenanthroline (phen)) in the presence of copper(II) chloride, and characterized by spectroscopic techniques. The seven coordinated pentagonal-bipyramidal geometry around the copper(II) center was inferred from the electronic spectra of the complexes. The bond length, bond angle and HOMO-LUMO energy gap calculations were carried out by DFT studies, using Gaussian 03 program. Electrochemical studies of the mononuclear complexes evidenced one-electron irreversible reduction wave in the cathodic region (Epc = −0.61 to −0.65 V). Experimental and in silico molecular docking studies support groove mode of binding with DNA. Further, the molecular docking studies of complexes with B-DNA indicate the binding of the guanine-cytosine residues in the minor groove of the DNA. Molecular docking studies also revealed the interaction of complexes with protein ERK2 kinase and significant topoisomerase (Topo-I) inhibitory activity. All the complexes display pronounced cleavage activity against supercoiled pBR322 DNA in the presence of H2O2. In vitro cytotoxicity of the complexes was tested against liver cancer cell line (HepG2) by MTT reduction assay.
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    Journal Title
    Journal of Molecular Structure
    Volume
    1161
    DOI
    https://doi.org/10.1016/j.molstruc.2018.02.025
    Subject
    Physical chemistry
    Theoretical and computational chemistry
    Science & Technology
    Physical Sciences
    Chemistry
    Heteroleptic complexes
    Publication URI
    http://hdl.handle.net/10072/399957
    Collection
    • Journal articles

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