Structural, Characterization, Biological Activity, and DFT Studies on some Novel Ruthenium 2-Aminomethyl Benzimidazole Complexes

Novel 2-aminomethyl benzimidazole (AMBI) ruthenium complexes were synthesized and thoroughly characterized by elemental analysis, spectroscopy (FTIR, 1HNMR, UV–Vis), magnetic measurements, molar conductivity, and thermal analysis techniques. According to analytical data, all complexes demonstrated a 1:1 metal-to-ligand ratio with an octahedral shape. Thermal analysis showed that the complexes have acceptable thermal stability. Cyclic voltammetry was also used to observe their redox actions, and it was found that all of the complexes had electrochemical activity. Using GAUSSIAN 09 W software, the density functional theory (DFT) method and the 3-21G basis set, optimized structures (HOMO & LUMO) of ruthenium complexes (1-4) were carried out. Additionally, the selected quantum and geometric parameters of bond lengths and angles have been determined. The antimicrobial activity of ligand and ruthenium complexes has been evaluated against bacteria (Escherichia coli, Staphylococcus aureus) and fungi (Candida albicans). Two human cancers, HePG-2(hepatocellular carcinoma) and MCF-7 (Michigan Cancer Foundation-7), were tested for cytotoxic activity of complexes. Using the ABTS technique, the antioxidant function of complexes was evaluated. Using a high-affinity Fab sandwich and a specific PCa antibody, molecular docking was utilized to anticipate how the ligand would bind to a human prostate-specific antigen (PSA) immune system receptor (3qum).