Well designed iridium-phosphinite complexes: Biological assays, electrochemical behavior and density functional theory calculations

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2024-10, Vol.318, p.124448, Article 124448
• Main Authors: Rafikova, Khadichakhan, Meriç, Nermin, Binbay, Nil Ertekin, Okumuş, Veysi, Erdem, Kemal, Belyankova, Yelizaveta, Tursynbek, Saniya, Dauletbakov, Anuar, Bayazit, Sarah, Zolotareva, Darya, Yerassyl, Kamshyger, Güzel, Remziye, Ocak, Yusuf Selim, Aydemir, Murat
• Format: Article
• Language: English
• Subjects: Biological assays; DFT calculation; Electrochemical behavior; Ferrocene group; Iridium; Phosphinite ligand
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2024.124448

[Display omitted] •The Ir(III)-complexes were studied theoretically by using DFT /CAM-B3LYP level.•Molecular electrostatic potentials of the complexes were demonstrated.•CV results showed that the iridium-based variants have different redox potentials.•The compounds had antioxidant, antimicrobial and DNA binding activities.•Complex 6 had antibacterial activity against all test bacteria used. Mononuclear phosphinite Iridium complexes based on ferrocene group have been prepared and characterized by various spectroscopic techniques. The complexes were subjected to cyclic voltammetry studies in order to determine the energies of HOMO and LUMO levels and to estimate their electrochemical and some electronic properties. Organic complex-based memory substrates were immobilized using TiO2-modified ITO electrodes, and the memory functions of phosphinite-based organic complexes were verified by chronoamperometry (CA) and open-circuit potential amperometry (OCPA). Extensive theoretical and experimental investigations were directed to gain a more profound understanding of the chemical descriptors and the diverse electronic transitions taking place within the iridium complexes, as well as their electrochemical characteristics. The quantum chemical calculations were carried out for the iridium complexes at the DFT/CAM-B3LYP level of theory in the gas phase. Furthermore, the antioxidant, antimicrobial, DNA binding, and DNA cleavage activities of the complexes were tested. Complex 2 exhibited the highest radical scavenging activity (67.5 ± 2.24 %) at 200.0 mg/L concentration. It was observed that the complexes formed an inhibition zone in the range of 8–15 mm against Gram + bacteria and in the range of 0–13 mm against Gram – bacteria. The agarose gel electrophoresis method was used to determine the DNA binding and DNA cleavage activities of the complexes. All of the tested complexes had DNA binding activity; however, complexes 1, 2, and 8 showed better binding activity than the others.