Molecular Modeling and Antimicrobial Screening Studies on Some 3-Aminopyridine Transition Metal Complexes

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