Molecular docking and DFT studies on some nano-meter binuclear complexes derived from hydrazine-carbothioamide ligand, synthesis, thermal, kinetic and spectral characterization

Abstract

New metal ion complexes were prepared using Cr(III), Co(II), Pd(II) and Cu(II) ions. The Schiff base ligand used is a multi-dentate chelating compound. The IR, 1HNMR and mass spectra are used to verify the structural and molecular formula of the organic ligand. The ligand coordinates as a neutral tetra-dentate towards Cr(III) and Pd(II) ions, whereas a bi-negative tetra-dentate towards Co(II) and Cu(II) ions in bi-nuclear complexes. The electronic spectral data were investigated to propose the geometry of four coordination numbers surrounding all metal ions except Cr(III) ion (six coordination). The covalency parameters were calculated for Cr(III) and Co(II) complexes using their electronic spectra. The EPR spectrum of Cu(II) complex introduces parameters supporting the electronic data. X-ray diffraction patterns are displaying the nano-crystalline character for the ligand, Co(II) and Cu(II) complexes. Their particle sizes calculated applying referenced equations propose the nano-sized feature isolated for them. TEM images also proposed the nano-meter appearance of the synthesized compounds. The DFT studies on the organic compound and its isolated complexes were carried out implementing Materials Studio package to calculate the characteristic parameters after geometry optimization. Molecular docking and theoretical statistics were done to expect the biological behavior of the organic compound and its complexes. The biological activity was studied against different organisms and the negative result is the main feature.