Synthesis and Structural Elucidation for New Schiff Base Complexes; Conductance, Conformational, MOE-Docking and Biological Studies

Abstract

Novel Co(II), Ni(II), Cd(II) and Hg(II)-Schiff base complexes were prepared and characterized by all possible techniques. 1:2 molar ratio (M:L) was the only one isolated for all solid complexes. The conductometric titrations for one metal ion (for instance, copper) with the ligand, were carried out. Such simplifies the calculation for complex molar ratio in solution beside association and formation constants. Conformational study was elaborately handled by using Material Studio package (DMOL3 program) and Gaussian 09 under double numerical basis sets plus polarization functional (DNP). The best structural forms as well as other important data were obtained and discussed for differentiation. The molecular docking study was done by using MOE-approach, to discriminate and evaluate the inhibition grade of all new synthesizes, against two elected functional proteins. 3mng and 5j71 were chosen for this study, which are responsible for blocking antioxidant pathway and kinase dehydrogenase that regulates cancer, respectively. Ni(II)-complex plays well inhibitory role towards the two functional proteins. Furthermore, extensive biological screening was done concerning all compounds as, antimicrobial, antioxidant and antitumor. The moderate activity was commonly dominated according to most complexes-results. This screening matches good with the data expected from MOE-docking methodology.