Schiff base -thiourea Mixed ligand chelates: Preparation, spectral investigation, DFT studies, anticancer activity and molecular docking

Abstract

Here, three mixed ligand chelates of Iron(III), Cerium(IV) and thorium(IV) ions with a Schiff base resulted from coupling of L-alanine and o-hydroxyacetophenone which used as primary ligand(HL1) and thiourea as secondary ligand(L2) have been prepared and investigated by using both analytical and spectroscopic techniques. The analytical techniques showed a non-electrolytic nature character for all chelates, moreover, the chelates were formed in 1:1:1[M: L1:L2] ratio and Fe(III) mixed ligand chelates re-vealed a paramagnetic phenomenon, while, a diamagnetic phenomenon was observed for the Cerium(IV) and thorium(IV) ions chelates. Meanwhile, the spectral data exhibited the proper bonding between the metal ions and the activated groups present in the free ligands and the proper electronic transi-tions. The anticancer activity of these compounds was studied against hu-man hepatocellular liver carcinoma (HEPG-2) cell line. The obtained results showed notable activity for all used compounds against the cell line. As per the results, the compounds were active against the cell line. The DFT calcu-lations for these compounds were made to understand the bonding mode by a GAUSSIAN 09 program. Moreover, a docking analysis using Molecular Op-erating Environment (MOE) 2009.10 program was carried out against the tyrosine kinase receptor (PDBID:1M17).