sahar mohamed ibrahim abdelhameed
Lecturer
Molecular Modeling and Antimicrobial Screening Studies on Some 3-Aminopyridine Transition Metal Complexes
Open Journal of Inorganic Chemistry • 2022
Publication Information
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
Open Journal of Inorganic Chemistry
Publisher
Not Available
Volume
Not Available
Issue
Not Available
Pages
Not Available
publication.type
International
Paper Link
Open Link
Supplementary Materials
Not Available
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 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.
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.