Transition metal complexes of nano bidentate organometallic Schiff base: Preparation, structure characterization, biological activity, DFT and molecular docking studies

Abstract

An organometallic NO-bidentate Schiff base, (2-(1-((1-carboxyethyl)imino) ethyl) cyclopenta-2,4-dien-1-yl)(cyclopenta-2,4-dien-1-yl) iron (HL) was synthesized by condensation of 2-acetylferrocene with amino acid alanine. Then its octahedral Cr (III), Mn (II), Fe (III), Co (II), Ni (II), Cu (II), Zn (II) and Cd (II) complexes were synthesized. All compounds were characterized on the basis of elemental analysis (C, H, N and M), molar conductivity, FT-IR, UV-Vis, 1 H-NMR, SEM, mass analysis and thermal studies. Furthermore, computational studies of HL ligand have been carried out by DFT/B3LYP method. HOMO and LUMO energy values, chemical hardness-softness, electronegativity, electrophilic index and other parameters were calculated. SEM micrographs of HL ligand and its [Cd (HL)(H 2 O) 2 Cl 2 ].2H 2 O complex, showed that they were prepared in nano-structure forms with particle size 54 and 41 nm, respectively. Antifungal and antibacterial activities of HL ligand and its metal complexes have been screened in vitro against different species such as Aspergillus fumigatus, Candida albicans, Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Salmonella typhimurium. The synthesized compounds were evaluated for their anticancer activities against breast cancer cell line (MCF-7) and normal melanocytes cell line . It was found that [Co (HL)(H 2 O) 2 Cl 2 ].3H 2 O complex had the lowest IC 50 value (10.9 μg/ml) and hence was the most active one. Finally, the optimized structures of the Schiff base and its Co (II) complex have been used to accomplish molecular docking studies with receptors of 3HB5, 3MIW, 5IBV and 4WM8 to determine the most preferred mode of interaction.

Metal complexes of tetradentate azo‐dye ligand derived from 4,4′‐oxydianiline: Preparation, structural investigation, biological evaluation and MOE studies

“…In contrast, the highest inhibition zone diameter was 11.3 mm/mg, which corresponded to Cr (III) complex against C. albicans and the other complexes showed moderate activity against the two different types of fungi. [52,53] The Overtone concept of cell permeability predicts that the cell is surrounded with a lipid membrane that favors the passage of only lipid-soluble materials. Liposolubility of a molecule is considered to be one of the most significant factors that controls antimicrobial activities.…”

The synthesis of a Cu(ii) Schiff base complex using a bidentate N2O2 donor ligand: crystal structure, photophysical properties, and antibacterial activities

“…These studies indicate that copper complexes from N, O-Schiff base ligands have promising applications in various elds. 15,16 With the exception of metal ions, the properties of compounds can be manipulated by intra-or intermolecular forces such as coordinate bond, hydrogen bond, p/p stacking, and the interaction of the electron transfer ECT. These interactions can incorporate Schiff bases and their metal complexes into discrete small molecules, oligomers, or polymers, leading to the inuence on the self-assembly process in the supramolecular frameworks and some properties.…”

Theoretical and experimental investigations of new bis (amino triazole) schiff base ligand: Preparation of its UO2(II), Er (III), and La (III) complexes, studying of their antibacterial, anticancer, and molecular docking

“…They were analyzed for their docking conformations in terms of binding energy, hydrogen bonding, and hydrophobic interactions with different protein receptors. [ 57,58 ] The crystal structure of these receptors was obtained from the protein data bank. Finally, the results of different types of bonding and minimum energy values were listed in Table 5.…”