Biological and computational studies of organometallic compounds of rhenium(I) with substituted phenyl(2-(thiazol-4-yl)-1H-benzo[d]imidazol-1-yl)methanone

Abstract

The organometallic compounds of Re(I) with substituted phenyl(2-(thiazol-4-yl)-1H-benzo[d]imidazol-1-yl)methanone were synthesized and characterized utilizing a variety of spectroscopic techniques. Viscosity and absorption titration measurements evaluated the CT-DNA binding capabilities with synthesized compounds. The finding points to an intercalation form of binding, corroborated by additional molecular docking research. A study on BSA binding was conducted to ascertain the strength of the synthetic compounds' binding to proteins. The synthesized compounds were tested against three Gram-negative strains and two Gram-positive strains, their antibacterial activities were greater than that of the ligands alone. An ADME study using Swiss ADME techniques shed light on the compounds' pharmacokinetic characteristics. Using density functional theory (DFT), the molecular orbital energies of the synthesized compounds were calculated. The compound's cytotoxicity was evaluated using a bioassay for brine shrimp mortality. Additionally, the produced compounds were examined for their anticancer properties using the cell line of the MCF-7. Surprisingly, the obtained IC₅₀ values showed a similar antiproliferative effect to those of conventional drugs.