Seven transition metal complexes of Mn2+, Ni2+, Co2+, Cu2+ and Zn2+ with
3-aminopyridine (3-APy) as ligand have been synthesized, characterized by
different techniques and their antibacterial activities were studied. Molecular
modeling calculations were performed using DMOL3 program in materials
studio package which is designed for the realization of large scale density
functional theory calculation (DFT). The quantum mechanical and chemical
reactivity parameters such as chemical hardness, chemical potential, electronegativity, electrophilicity index and Homo-Lumo energy gap were obtained
theoretically and were used to understand the biological activity of the prepared compounds. Some complexes were tested for their in-vitro cytotoxic
activity in human lung cancer cell lines (A-549 cell line), and structure-activity
relationships were established. In general, the coordination to Co2+ increased
the cytotoxicity while the Ni2+ complexes show reduced cytotoxic activity compared to the metal-free 3-aminopyridine.