Computer‐Aided Investigation of Anticancer Properties of New Mixed‐Ligand Cu (II) Complexes of an Unsymmetrical Schiff Base Ligand by ADMET and Molecular Docking: Comparison With Chemical Drugs and Curcumin

Abstract

A series of new mixed‐ligand Cu (II) complexes, that is, [Cu (SB)(py)]ClO4 (1), [Cu (SB)(bpy)]ClO4 (2), and [Cu (SB)(phen)]ClO4 (3), were synthesized and characterized. In these complexes, SB represents a new unsymmetrical Schiff base ligand that was formed from 1:1 condensation of 3‐nitrosalicylaldehyde with ethylenediamine. Single‐crystal X‐ray crystallography (SCXRC) was used to determine the crystal structure of (1). Molecular docking and ADMET tools were used to examine the anticancer potential of the synthesized complexes on the proteins of human colorectal (HCT116) (PDB ID: 3ruk), lung (A549) (PDB ID: 4zxt), and breast (MCF7) (PDB ID: 4zvm) cancerous cells. Three types of chemical drugs, that is, 5‐fluorouracil for breast cancer, capecitabine for human colorectal cancer, etoposide for lung cancer, and one medicinal plant, turmeric (curcumin), were also examined. The results of molecular docking showed that complex (3) had the best performance. According to the comparative outcomes of the in silico ADMET evaluations, the complexes and the SB ligand may belong to the category of drug‐like compounds.