Cyclometalated complexes containing ferrocenyl Schiff base: Preparation, characterization, DFT calculations, application in cancer and biological researches and MOE studies

Abstract

A series of transition metal (II/III) complexes containing organometallic Schiff base ligand (H2L) had been synthesized and characterized by using elemental analysis (C, H, N, M), molar conductivity, IR, UV–Vis, 1H NMR and mass spectral analysis. Also, their TG and DTG behaviors were investigated. The ligand was prepared by condensation of 4-aminosalicylic acid with 2-acetylferrocene in 1:1 M ratio. The data of elemental analysis indicated that the prepared complexes were synthesized also in a 1:1 M ratio. The ligand behaved as neutral bidentate ligand that coordinated to metal ions through protonated O-phenolic and protonated carboxylic-OH groups. All complexes had octahedral structure. DFT calculations for H2L ligand were determined with some parameters such as HOMO-LUMO energy gab, electronegativity and chemical hardness–softness. Antimicrobial activity of both H2L Schiff base ligand and its metal complexes was tested against different strains of bacteria and fungi species. Furthermore, all compounds had been screened for their anticancer activities against breast cancer (MCF-7) cell line. [Cu(H2L)(H2O)2Cl2]·2H2O complex had the lowest IC50 value = 47.3 µg/mL. For determining the more effective and probable binding mode between the H2L ligand, Co(II) and Zn(II) complexes with different active sites of 4K3V, 2YLB and 3DJD receptors, so molecular docking studies were investigated.

Keywords

• Schiff base
• DFT calculations
• Antimicrobial activities
• Anticancer activities
• Docking