Development of tripodal imine metal chelates: Synthesis, physicochemical inspection, theoretical studies and biomedical evaluation.

[Display omitted] • Development of some new tripodal metal chelates and their structural elucidation. • Geometry optimization for structural confirmation. • Biomedical applications against microbes and carcinoma cell lines. • Docking approach for biomedical applications inspection. Direct condensation of 2-acetylferrocene with tris(2-aminoethyl)amine resulted in a novel tripodal imine ligand (L). Treatment of the metals' chlorides (Fe3+, Cr3+, Co2+, Ni2+, Cu2+, Mn2+, Cd2+, and Zn2+) with equimolar ratio of the tripodal imine ligand led to cleaned production of the equivalent mononuclear complexes. They are well characterized by different physicochemical analyzing tools such as CHN, FT-IR as well as electronic spectroscopy, mass spectrometry and TGA analyses. Furthermore, scanning electron microscope (SEM) study for the tested ligand as well as Cd(II) chelate proved that it was nanosized. The stoichiometry of the prepared metal chelates in solution confirm M:L is 1:1 ratio. The DFT calculations demonstrated that all metal complexes possess octahedral geometry in accordance with the experimentally deduced geometry. The MEP surface indicated the reactive regions of the compounds for electrophilic and nucleophilic attack. HOMO-LUMO analysis implies charge transfer interaction during complex formation. Quantum chemical reactivity parameters showed that the complexes are stable and the decomposition process into constituent elements does not occur. Morover, anti-pathogenic and anticancer activities were studied against different bacterial, fungal strains and selected cancer cell lines. The metal chelates show potent anti-microbial and anti-cancer activity than its tripodal imine ligand. Furthermore, MOE-docking of the title ligand, Cu(II) as well as Cd(II) chelate was studied with crystal structure of the antimalarial drug Amediaquine (3AOU), colon cancer antigen10 (2HQ6), breast cancer (3HB5) and gastrointestinal cancer (4IJO). [ABSTRACT FROM AUTHOR]