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Copper(II) pseudohalide complexes with isomeric N 2 O donor Schiff base ligands: Synthesis, characterization and molecular dynamics simulations of interactions with DNA
Author(s) -
Jana Subrata,
Santra Ramesh Chandra,
Frontera Antonio,
Drew Michael G. B.,
OrtegaCastro Joaquín,
Fernández David,
Das Saurabh,
Chattopadhyay Shouvik
Publication year - 2016
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201500018
Subject(s) - intercalation (chemistry) , ethidium bromide , chemistry , dna , schiff base , dodecameric protein , crystallography , titration , copper , square pyramidal molecular geometry , binding constant , stereochemistry , crystal structure , inorganic chemistry , binding site , organic chemistry , biochemistry
Two new square planar copper(II) complexes, [Cu(L 1 )(NCO)] ( 1 ) and [Cu(L 2 )(N 3 )] ( 2 ), where HL 1 = 1‐(‐1‐(2‐(diethylamino)ethylimino)ethyl)naphthalen‐2‐ol and HL 2 = 2‐(‐(2‐(diethylamino)ethylimino)methyl)naphthalen‐1‐ol, have been synthesized and characterized by elemental analysis, IR, UV–VIS and single‐crystal X‐ray diffraction studies. Interaction of the complexes with calf thymus DNA (c t DNA) was studied by UV–VIS spectroscopy that revealed complex 2 had a slightly greater affinity for DNA. The mode of binding for both complexes was by the process of intercalation as confirmed by monitoring the fluorescence during a reverse titration on calf thymus DNA earlier saturated with ethidium bromide (a well‐established DNA intercalator). The overall binding constant (K * ) were 5.36 x 10 4 and 17.91 x 10 4 for complexes 1 and 2 respectively. The binding mode for complex 1, using a generic dodecamer fragment of the DNA used was modeled using molecular dynamics (MD), with results that were consistent with experimental observations.