Inner metal complexes of tetradentate Schiff base: Synthesis, characterization, biological activity and molecular docking studies

A novel Schiff base ligand, namely 2,2 '-((1E,1 ' E)-(1,3-phenylenebis(azanylylidene))bis(methanylylidene))diphenol (H2L), was synthesized by condensation of m-phenylenediamine and 2-hydroxybenzaldehyde (in 1:2 ratio). Series of complexes were obtained from the reaction of La(III), Er(III) and Yb(III) chlorides with H2L. The ligand and complexes were characterized using elemental analysis, infrared, H-1 NMR, UV-visible and mass spectroscopies, magnetic susceptibility and conductivity measurements and thermal analysis. Infrared and H-1 NMR spectra indicated the coordination of the azomethine nitrogens and deprotonated phenolic oxygen atoms in a tetradentate manner (ONNO). The thermal behaviour of the complexes was studied from ambient temperature to 1000 degrees C. The complexes were found to have water molecules of hydration and coordinated water molecules. The complexes were found to possess high biological activities against various organisms compared to the free ligand (Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis, Gram-negative bacteria Salmonella sp., Escherichia coli and Pseudomonas aeruginosa and fungi Aspergillus fumigatus and Candida albicans). The more effective and probable binding modes between H2L with different active sites of colon cancer (PDB code: 2hq6) and lung cancer (PDB code: 1x2j) receptors were investigated using molecular docking studies.