Experimental, Simulation and Bonding Properties Studies of Some Frist and Second –Row Carbonyl Transition Metal and their Biology Application

Abstract

The microwave-assisted green pathway was successfully employed to synthesize a series of novel transition metal carbonyl complexes from the first and second series, incorporating the chelating ligand dppm (bis(diphenylphosphino)methane) along with secondary ligands including diphenylguanidine (DPG), 8-hydroxyquinoline (8-HQ), and 2-aminopyridine (2-aminoPy), coordinated to [Cr(CO)₆] and [Mo(CO)₆] through the C=O moiety. The resulting complexes belong to the following types: [M(CO)2(dpg)(dppm)], [M(CO)2 (8-HQ)(dppm)], [Mo(CO)2 (2-aminopy)(dppm)] (M = Cr, Mo) where.These complexes were characterized using ultraviolet (UV) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS), elemental analysis (CHN), and ¹H NMR spectroscopy. Their biological activity was evaluated against the HepG2 liver cancer cell line, and all compounds exhibited growth-inhibitory effects. Notably, complexes F5 and F3 demonstrated the highest potency, with IC₅₀ values of 180 and 207 μM, respectively, indicating the potential of these compounds as scaffolds for developing novel anticancer agents. Furthermore, density functional theory (DFT) calculations were applied to molybdenum and chromium complexes to estimate the total system energy by approximating it to the electron density. Molecular docking studies of all complexes (F1–F6) on the estrogen receptor (PDB ID: 4PYP) revealed that complexes F1, F4, and F6 possess the highest binding affinity at the active site, with binding energies of –8.43, –8.54, and –8.85 kcal/mol, respectively, suggesting higher stability and stronger interaction compared to the other complexes. Computational simulations thus provided deeper insights into the nature of these interactions and the potential mechanism of action on cancer cells.