Abstract
New VO(II), Mn(II), Co (II), Ni(II) and Cu(II) - pyrazolone complexes were isolated and deliberately characterized. The analytical and spectral tools emphasis on the isolation of bi-nuclear complexes except Mn(II) one. Spectral parameters and reduced magnetic moments are the bases for proposing bi-nudear complexes. Variable coordination nos. are observed with isolated complexes in-between four, five or six coordination around central atoms. TG analysis and kinetic parameters are concerned in study to examine the thermal stability of complexes. Implementing Gaussian09 program to optimize the structural formula for the investigated compounds. Applying DFT/B3LYP method, the frontier energy gapes were calculated and other important theoretical parameters. QSAR calculations proposes a distinguish biological activity for pyrazolone ligand. Molecular docking using Auto Dock tools were utilized to explain the experimental behavior of the organic compound towards the microorganisms through theoretical visualization. The docked complexes of 2YXS, 2CGY and 2JW2 protein receptors for prostate, colon and liver carcinoma were investigated and the complexation energies were calculated. The estimated energies display best expectation for excellence antitumor activity for pyrazolone compound towards variable carcinoma. IC50 calculated represent an excellent priority for Cu(II) complex in overcoming liver and prostate carcinoma cell lines in comparing with reference drug. Moreover, the Mn(I1) complex displays high comparative impact also with colon carcinoma. (C) 2016 Elsevier B.V. All rights reserved.