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

Celik S., YURDAKUL Ş., ERDEM B.

JOURNAL OF MOLECULAR STRUCTURE, vol.1261, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1261
  • Publication Date: 2022
  • Doi Number: 10.1016/j.molstruc.2022.132902
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Keywords: 4-pyridinecarboxaldehyde, Antibacterial, Antiquorum-sensing, Molecular docking, AIM, DFT, ANTIMICROBIAL ACTIVITY, FT-RAMAN, COPPER(II), BINDING, IR
  • Gazi University Affiliated: Yes

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 inter-actions 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. (C)& nbsp;2022 Elsevier B.V. All rights reserved.