Novel Ru(II) - N-Acetyl-Para-Aminophenol complex: synthesis, characterization, biological activities, DFT investigation and in silico ADMET studies

Ruthenium complexes have attracted great attention in the field of medicinal chemistry. The majority of Ruthenium drug complexes consist of Ru(III) ion ones. At this oxidation state, Ruthenium is considered inactive and must be reduced in vivo to lead to active complexes of Ruthenium(II). This study synthesized a new Ruthenium complex with N-Acetyl-Para-Aminophenol (APAP), usually known as Acetaminophen or Paracetamol, under reflux with Ru(III) salt. The resulting product was a Ru(II) complex characterized by elemental analysis and spectral measurements. The complex’s octahedral geometry was determined by both experimental analysis and theoretical calculations, and the APAP ligand was found to be monodentate through C=O. Ruthenium - N-Acetyl-Para-Aminophenol complex (Ru-APAP) was tested with DPPH essays and disk diffusion method to assess its antioxidant and antibacterial activities, respectively. The DFT method was also applied to predict structural and electronic properties, allowing us to understand the impact of this metallic complexation of APAP. IR and UV-visible theoretical spectra were also determined. Virtual ADMET calculations were accomplished to predict the pharmacokinetic and toxicity properties of the novel Ru-synthesized complex. Beyond the consistency of experimental results with the theoretical ones, our study revealed promising therapeutic properties of this novel paracetamol complex.

Graphical Abstract

Synthesis and structural characterization of a Ruthenium N-Acetyl-Para-Aminophenol complex are reported by both experimental analysis and theoretical calculations. To assess its biological activity, the complex was tested for antioxidant and antibacterial activities. The study showed promising therapeutic, supported by both experimental and theoretical findings.