Synthesis, Characterization and Docking Studies of a Schiff Base Ligand and Some Metal Complexes

Objective: To synthesize a Schiff base ligand and some metal complexes, perform characterization studies and elucidate the action mechanisms of the synthesized compounds with the Schrödinger Suite computer aided molecular modeling program. Methods: A Schiff base ligand has been synthesized by the reaction of a salicylaldehyde derivate with an aminophenol. With using this ligand, metal complexes were prepared from Co(II), Ni(II), Cu(II) and Zn(II) acetate salts. The structures of the synthesized compounds were confirmed by different spectroscopic and microscopic techniques such as Elemental Analysis, FT-IR, 1H-NMR, 13C-NMR, UV-Vis, XRD, SEM and TGA. In order to elucidate the mechanism of action of the synthesized compounds, some descriptive molecular properties were calculated using the Schrödinger Suite computer aided molecular modeling program. Results: Within the scope of the study, a ligand and its complexes were synthesized. The structures of compounds were elucidated and molecular docking studies showed that Zn(II) complex had the highest scores obtained. Conclusion: Structural characterization showed that ligand at the metal complexes act as bidentate chelates by binding to the metal ion from the imine nitrogen and phenolic oxygen. The mechanism of action of the synthesized compounds and the active site where the coupling will take place were determined, and the interactions of possible drug molecule candidates synthesized with the target receptor site were calculated.