title: Synthesis, structure, DFT calculations, electrochemistry, fluorescence, DNA binding and molecular docking aspects of a novel oxime based ligand and its palladium(II) complex.
abstract: A novel oxime based ligand, phenyl-(pyridine-2-yl-hydrazono)-acetaldehyde oxime (LH), and its palladium(II) complex (1) have been synthesised and spectroscopically characterised. The ligand crystallizes in the monoclinic space group (P21/c). The X-ray crystal structure of the ligand shows that it forms a hydrogen bonded helical network. The ligand has been characterised by C, H and N microanalyses, (1)H and (13)C NMR, ESI-MS, FT-IR and UV-Vis spectral measurements. Geometry optimizations at the level of DFT show that the Pd(II) centre is nested in a square-planar 'N3Cl' coordination chromophore. The diamagnetic palladium complex has been characterised by C, H and N microanalyses, FAB-MS, FT-IR, UV-Vis spectra and molar electrical conductivity measurements. The observed electronic spectrum of 1 correlates with our theoretical findings as evaluated through TD-DFT. 1 displays quasi-reversible Pd(II)/Pd(III) and Pd(III)/Pd(IV) redox couples in its CV in acetonitrile. 1 is nine-fold more emissive with respect to the binding ligand. Biophysical studies have been carried out to show the DNA binding aspects of both the ligand and complex. The binding constants for the ligand and complex were found to be 3.93×10(4) and 1.38×10(3)M(-1) respectively. To have an insight into the mode of binding of LH and 1 with CT DNA a hydrodynamic study was also undertaken. The mode of binding has also been substantiated through molecular docking. A promising groove binding efficacy has been revealed for the ligand.
authors.affiliation: Department of Chemistry, Jadavpur University, Kolkata 700 032, India.
authors.forename: Nirmalya
authors.initials: N
authors.lastname: Bandyopadhyay
authors.affiliation: Department of Chemistry, Jadavpur University, Kolkata 700 032, India.
authors.forename: Ankur Bikash
authors.initials: AB
authors.lastname: Pradhan
authors.affiliation: Department of Chemistry, Jadavpur University, Kolkata 700 032, India.
authors.forename: Suman
authors.initials: S
authors.lastname: Das
authors.affiliation: Institute of Molecular Science, Key Laboratory of Chemical Biology and Molecular Engineering of the Education Ministry, Shanxi University, 92 Wucheng Road, Taiyuan, Shanxi 030006, People's Republic of China.
authors.forename: Liping
authors.initials: L
authors.lastname: Lu
authors.affiliation: Institute of Molecular Science, Key Laboratory of Chemical Biology and Molecular Engineering of the Education Ministry, Shanxi University, 92 Wucheng Road, Taiyuan, Shanxi 030006, People's Republic of China.
authors.forename: Miaoli
authors.initials: M
authors.lastname: Zhu
authors.affiliation: Department of Chemistry, Tripura University, Suryamaninagar, Tripura 799 022, India.
authors.forename: Shubhamoy
authors.initials: S
authors.lastname: Chowdhury
authors.affiliation: Department of Chemistry, Jadavpur University, Kolkata 700 032, India. Electronic address: jpnaskar@rediffmail.com.
authors.forename: Jnan Prakash
authors.initials: JP
authors.lastname: Naskar
mesh_terms: D000097:Acetonitriles / Q000737:chemistry; D001665:Binding Sites; D002942:Circular Dichroism; D056831:Coordination Complexes / Q000138:chemical synthesis* / Q000737:chemistry / Q000378:metabolism; D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry / Q000378:metabolism*; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D009690:Nucleic Acid Conformation; D010091:Oximes / Q000737:chemistry*; D010165:Palladium / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D014783:Viscosity
chemical_list: D000097:Acetonitriles; D056831:Coordination Complexes; D008024:Ligands; D010091:Oximes; D010165:Palladium; D004247:DNA; C032159:acetonitrile
keywords: Crystal structure; DNA binding; Molecular docking; Oxime; Palladium