Gold(III) assisted C-N bond dissociation; Synthesis, structure, photoluminescence, and pharmacokinetic studies of 1,10/- phenanthroline-gold(III)-N-heterocyclic carbene

Herein we present synthesis, structure, luminescence, electrochemical properties, and intramolec-ular Au center dot center dot center dot H -C/N(sp2/sp3) hydrogen-bonding interactions of gold(III)-N-heterocyclic carbene com-plex fasten with 1,10-phenanthroline (phen). Starting from the proligand 1-methyl-3-((1-methyl-1H-benzo[d]imidazol-2-yl)methyl)-1H-imidazol-3-iumhexafluorophosphate (1.HPF6), the novel complex [Au(phen)(1)Cl][PF6]2, (2) has been synthesized by transmetallation method. Complex 2 is character-ized by elemental analysis, IR, NMR, UV-Vis, fluorescence spectroscopy, and finally by single crystal X-ray diffraction analysis. Solid state structural analysis of complex 2 revealed gold(III) assisted C-N bond dissociation of the ligand. The bond parameters of the complex 2 support square planar geometry. We compared the optoelectronic properties of 2 with that of the precursor [Au(phen)Cl2][PF6] to observe the influence of the NHC ligand. Electrochemical studies revealed Au(III) -> Au(I) and Au(I) -> Au(0) irreversible reductions. Complex 2 was also docked with B-cell lymphoma-2 (Bcl-2) and Topoisomerase proteins in order to know the affinity of the complex towards binding with different proteins. Pharmacokinetic anal-ysis through SwissADME shows the potential of complex 2 to be used as a drug.(c) 2023 Elsevier B.V. All rights reserved.