New silver(I) complex as antibiotic candidate: Synthesis, spectral characterization, DFT, QTAIM and antibacterial investigations and docking properties

Abstract

In the present work, a newly synthesized silver(I) complex was characterized using elemental analysis, UV–Vis spectroscopy, and infrared spectroscopy. DFT calculations at the B3LYP/LANL2DZ level were used to investigate structural, electronic, and spectroscopic properties. The intermolecular interactions in the structure were analyzed by topological AIM, RDG, and NBO approaches. Compound [Ag(4- pyridinecarboxaldehyde)4]NO3 proved to be the most active compound in this study and showed the highest antibacterial activity against S. aureus ATCC 29,213, S. epidermidis ATCC 35,984 and P. aeruginosa ATCC 27,853. Test compound was examined for antiquorum-sensing activity against C. violaceum ATCC 12,472 and title compound exhibited good antiquorum-sensing activity. In addition, these compound activity relationships were further supported by in-silico molecular docking studies where some of the active title compound showed maximum dock score.