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dc.contributor.authorArthi, P
dc.contributor.authorMahendiran, D
dc.contributor.authorShobana, S
dc.contributor.authorSrinivasan, P
dc.contributor.authorRahiman, A Kalilur
dc.date.accessioned2020-12-04T03:05:30Z
dc.date.available2020-12-04T03:05:30Z
dc.date.issued2018
dc.identifier.issn0022-2860
dc.identifier.doi10.1016/j.molstruc.2018.02.025
dc.identifier.urihttp://hdl.handle.net/10072/399957
dc.description.abstractA 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.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofpagefrom306
dc.relation.ispartofpageto319
dc.relation.ispartofjournalJournal of Molecular Structure
dc.relation.ispartofvolume1161
dc.subject.fieldofresearchPhysical chemistry
dc.subject.fieldofresearchTheoretical and computational chemistry
dc.subject.fieldofresearchcode3406
dc.subject.fieldofresearchcode3407
dc.subject.keywordsScience & Technology
dc.subject.keywordsPhysical Sciences
dc.subject.keywordsChemistry
dc.subject.keywordsHeteroleptic complexes
dc.titleTheoretical, biological and in silico studies of pendant-armed heteroleptic copper(II) phenolate complexes
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationArthi, P; Mahendiran, D; Shobana, S; Srinivasan, P; Rahiman, AK, Theoretical, biological and in silico studies of pendant-armed heteroleptic copper(II) phenolate complexes, Journal of Molecular Structure, 2018, 1161, pp. 306-319
dc.date.updated2020-12-04T03:04:02Z
gro.hasfulltextNo Full Text
gro.griffith.authorDharmasivam, Mahendiran


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