Single crystal investigation, spectroscopic, DFT studies, and in-silico molecular docking of the anticancer activities of acetylacetone coordinated Re(I) tricarbonyl complexes

Acetylacetone was used in the synthesis of the neutral complexes, fac-[Re(Acac)(CO)3(1,2-DiCH3Im)] (Re-1) and fac-[Re(Acac)(CO)3(2-CH3Im)] (Re-2), incorporating the (2 + 1) mixed ligand approach. The synthesized complexes were characterized by FT-IR, NMR, UV/Vis, and XRD. In addition, two new Re(I) tricarbonyl crystal structures (Re-1) and (Re-2) are reported, presenting distorted octahedral coordination of the ligands around the metal center. The spectroscopic, molecular properties, and molecular docking of the synthesized compounds as potential anticancer drug was investigated. Before characterization, the theoretical investigation was carried out using M062X-D3, omega B97XD, and PBE0-D3 methods with Gen and def2-SVP basis set. The binding score obtained upon docking both ligands against the 2w6w receptor is-6.8 kcal/mol and-6.9 kcal/mol respectively. Inter-estingly when both ligands were docked against the 5w9d receptor, it appears that the Re-1 drug bind more with a binding affinity of-6.7 kcal/mol while the Re-2 ligand was observed to have a binding score of-6.5 kcal/mol.