Synthesis, DFT Studies Incorporating the Chelating Mixed Ligands (PP`) & (NN`) with Chromium (0), Molybdenum (0) Carbonyl, and Anticancer Application.

Abstract

A series of complexes, including [Cr(CO)2(BINAP)(bipy)] (G1), [Mo(CO)2(BINAP)(bipy)] G2), [Cr(CO)2(BINAP)(2-Ap)] (G3), [Mo(CO)2-(BINAP)(2-AP)] (G4), [Cr(CO)2(BINAP)(8-HQ)] (G5) and [Mo(CO)2(BINAP)(8-HQ)] (G6) by reaction of [M(CO)6] where (M= Cr(0) or Mo(0)) with 2,2′-bis(diphenylphosphino)-1,1′-binaphthyl (BINAP) (L1) as a primary ligand and secondary ligands such as 2,2'-bipyridin (bipy) (L2), 2- amino pyridine (2-Ap) (L3) and 8-hydroxyquinoline (8-HQ) (L4), have been synthesized via the microwave instrument, through the solvent-free green chemistry route. The complexes were characterized by UV-Vis, 1HNMR, IR, mass spectroscopy, and elemental analysis, and finally, the biological activity of the complexes was screened in vitro against the MCF-7 human breast cancer cell line. The values of IC50 were found for the complexes where all of the complexes exhibited an inhibitory effect against the breast cancer cell line, Complex G1 was determined to be the most effective against the MCF-7 cell line (IC50 = 138 μM) due to its lower value. Molecular docking studies were performed to investigate the binding of the synthesized complexes with breast cancer MCF-7 (PDB ID: 1ZXM).