Synthesis, crystallographic structure, theoretical analysis, molecular docking studies, electronic properties and biological activity evaluation of ruthenium-complex bearing N-heterocyclic carbene ligand

Abstract

The development of new classes of antimicrobials is urgently needed due to the widespread occurrence of multi-resistant pathogens. In this study, novel ruthenium N-heterocyclic carbene 3 was synthesized and characterized by single X-ray crystallography, FT-IR, NMR spectroscopy and elemental analysis. The geometric structure of the ruthenium N-heterocyclic carbene has been optimized in the framework of density functional theory (DFT) using the B3LYP-D3 dispersion functional with LANL2DZ as a basis set. The vibrational frequency modes have been calculated and compared to the experimental ones. Various intermolecular interactions between neighboring molecules, which play a significant role in the determination of the structural packing pattern, are investigated using the generated Hirshfeld surfaces and non-covalent reduced density gradient (NCI-RDG) analysis. The electronic properties, such as the absorption spectrum, frontier orbital isosurfaces, energy gap, and reactivity descriptors, are computed employing the TD-DFT approach. The docking simulations allowed us to investigate the antimicrobial and antioxidant activities of the title compound and to figure out the impact of the substituted aromatic rings and the heteroatoms with the aim of the enhancement of biological activities.