Synthesis, characterization, antimicrobial activity and DFT studies of 2-(pyrimidin-2-ylamino)naphthalene-1,4-dione and its Mn(II), Co(II), Ni(II) and Zn(II) complexes

Novel pyrimidine-based ligand and the corresponding Ni(II), Co(II), Mn(II) and Zn(II) complexes were synthesized and characterized by spectroscopic techniques, room-temperature magnetometry, conductance measurements, TG-DSC analyses and antimicrobial activity. The compounds showed mild to very good results. The structural and spectroscopic properties of the complexes were further explained using density functional theory (DFT). Molecular docking studies of the compounds showed significant binding affinity with the drug targets.204