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

• Published in: Inorganica Chimica Acta 2019-01, Vol.484, p.197-205
• Main Authors: Pradhan, Animesh, Haldar, Shobhraj, Mallik, Krishnasis Basu, Ghosh, Mrinmoy, Bera, Manindranath, Sepay, Nayim, Schollmeyer, Dieter, Ghatak, Sumanta Kumar, Roy, Sanchita, Saha, Sandip
• Format: Article
• Language: English
• Subjects: Aqueous solutions; Binding; Chemical compounds; Chemical synthesis; Copper; Copper compounds; Crystal structure; Deoxyribonucleic acid; DFT study; Dimeric copper and nickel; Dimers; DNA; DNA binding; Fluorescence; Imines; Infrared spectroscopy; Mathematical analysis; Mesoscale convective complexes; Mixed bridging; Molecular docking; Molecular structure; Nickel; Optimization; Single crystals; Spectrum analysis; Vanillin; X ray spectra; X-ray diffraction; X-ray structure
• ISSN: 0020-1693; 1873-3255
• DOI: 10.1016/j.ica.2018.09.026

[Display omitted] •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.•Complexes 1 and 2 have been successfully characterized by elemental analyses, IR and electronic spectroscopy, single-crystal X-ray diffraction for 1 and DFT optimization for 2.•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 supported by molecular docking. 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.