Polymer complexes: LXXIX-synthesis, characterization, geometrical structures, biological activity and molecular docking studies of azo dye complexes

Polymer complexes of 5,5MODIFIER LETTER PRIME-{(1E, 1EMODIFIER LETTER PRIME)-1,4-phenylenebis(diazene-2,1-diyl)}bis(quinoline-8-ol) (H2L) with Cu(II), Co(II), Ni(II), Mn(II) and UO2(II) were prepared and characterized by H-1 NMR, IR, UV-Vis, ESR spectroscopy, magnetic measurements, X-ray diffraction chemical analysis, thermoanalytical data and conductivity measurements. The ligand coordinates to the metal ion as dibasic tetradentate chelating agent and bonding occur through the hydroxyl oxygen and nitrogen atoms of quinoline ring moieties. From the ESR and electronic spectrum data, the bonding parameters of the M(II) polymer complexes have been calculated and the geometrical structures were confirmed. The efficiency of binding between 8-hydroxyquinoline and ligand with receptor of the colon cancer (2hq6) was predicted using the molecular docking. The low activation energies of Mn(II) polymer complex than other polymer complexes were attributed to the increased value of activation energy of decomposition. The 8-hydroxyquinoline showed a wide spectrum antibacterial activity, while the H2L and complexes mainly showed activities against gram-positive bacteria. The molecular docking was used to predict the efficiency of binding between 8-hydroxyquinoline and H2L with receptors of the D-alanyl carrier protein ligase (DltA) (from Bacillus cereus, PDB code 3FCE) and nucleoside diphosphate kinas (NDK) (from Staphylococcus aureus, PDB code 3Q8U). Treated B. cereus and S. aureus cells showed several cytological changes; the H2L and the Mn(II) polymer complex lysed the cell wall, which also appeared electron lucent; Mn(II) polymer complex treated B. cereus and S. aureus appeared malformed and sometimes filament or with abnormal cell septum.