TITLE:
Molecular Modeling and Antimicrobial Screening Studies on Some 3-Aminopyridine Transition Metal Complexes
AUTHORS:
Islam M. I. Moustafa, Naglaa M. Mohamed, Sahar M. Ibrahim
KEYWORDS:
3-Aminopyridine, Transition Metal Complexes, Biological, Cytotoxic Activities, Molecular Orbital Calculation, Density Functional Theory
JOURNAL NAME:
Open Journal of Inorganic Chemistry,
Vol.12 No.3,
July
29,
2022
ABSTRACT: 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 structureactivity 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.