Synthesis, spectroscopic characterization, crystal structure, DFT, molecular docking and in vitro antibacterial potential of novel quinoline derivatives

Bouzian Y., Karrouchi K., SERT Y., Lai C., Mahi L., Hamou Ahabchane N., ...More

JOURNAL OF MOLECULAR STRUCTURE, vol.1209, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1209
  • Publication Date: 2020
  • Doi Number: 10.1016/j.molstruc.2020.127940
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Keywords: Synthesis, Quinoline, X-ray analysis, DFT, Hirshfeld surface analysis, Antibacterial activity, Molecular docking, INHIBITORS, BINDING, DESIGN, SERIES
  • Yozgat Bozok University Affiliated: Yes

Abstract

Two novel quinolone derivatives were prepared and characterized using different spectroscopic techniques and single crystal X-ray diffraction. The DFT-B3LYP study was also performed to investigate differences in the electric properties. The in vitro antibacterial activity of two compounds was investigated against Escherichia coli ATCC4157, Pseudomonas aeruginosa ATCC 27853, Staphylococcus aureus ATCC 25923 and Streptococcus faecalis ATCC 29212 bacterial strains and the results obtained showed the remarkable activity of 2 and 3 towards S. aureus and E. coli. with MIC values of 6.25 mg/mL compared to standard. Molecular docking was performed to position compounds 2 and 3 into the S. aureus 1JIJ active site to rationalize the probable mode of action, binding affinity, and orientation of the molecules at the active site of receptor. (C) 2020 Published by Elsevier B.V.