Spectroscopic characterization and molecular docking studies of acetyl ferrocene-derived Schiff base ligand with phenanthroline and some transition metal ions

As a part of systematic investigation of the reactivity of a novel ferrocene-based Schiff base ligand, HL ligand was synthesized by condensation of 2-acetylferrocene with 2-aminophenol and mixed with 1,10-phenanthroline to give new mixed chelates. Series of transition metal ions Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes were synthesized. The structures of the ligand and mixed ligand complexes were confirmed by elemental analysis, spectroscopic studies [IR, 1 H NMR, UV–Vis, mass spectrometry, SEM] and thermal analysis (TG/DTG). The molar conductance measurements of the complexes in DMF determine electrolytic and non-electronic nature of the complexes. Significant applications have been done to ensure the biological importance of the new mixed metal complexes like antimicrobial activities (four bacterial organisms and four fungal organisms), anticancer activities (MCF7 breast cancer cell line) and Molecular Operating Environment studies with the crystal structure of acetylcholinesterase (PDB: 1B41), the synthetic DNA dodecamer (PDB: 1BNA) and virus protein U (Vpu) of human immune deficiency virus (HIV-1) (PDB: 2N28).