6533b871fe1ef96bd12d18f9

RESEARCH PRODUCT

Mixed phenoxo and azido bridged dinuclear nickel(II) and copper(II) compounds with N,N,O-donor schiff bases: Synthesis, structure, DNA binding, DFT and molecular docking study

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Abstract Two dinuclear complexes, µ-phenoxo, µ1,1-azido bridged [Ni2(L)2(µ1,1-N3)(N3)(CH3OH)] (1) and µ-phenoxo, µ1,1-azido bridged [Cu2(L)2(µ1,1-N3)(N3)] (2) bearing HL as a blocking co-ligand produced by the 1:1 condensation of N-methyl 1,3 propanediamine with o-vanillin have been synthesized and successfully characterized by elemental analyses, IR and electronic spectroscopy, single-crystal X-ray diffraction for 1 and DFT optimization for 2. X-ray crystal structure discloses that the asymmetric unit of 1 consists of two nickel(II) ions exhibiting a six-coordinate octahedral coordination with µ-phenoxo, µ1,1-azido bridging dimeric structure. The DFT optimization of 2 reveals the five-coordinate distorted square pyramidal geometry around two copper(II) ions with µ-phenoxo, µ1,1-azido bridging dimeric structure. Complexes 1 and 2 are investigated for their binding affinity towards CT-DNA in aqueous medium containing DMSO (10%) at pH ∼7.4 using UV–Vis and fluorescence spectroscopic techniques. Docking study has been further done to support DNA binding property. DFT calculation has been performed to support structural and electronic parameters of the complexes.