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., ...Daha Fazla

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

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1209
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1016/j.molstruc.2020.127940
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Anahtar Kelimeler: Synthesis, Quinoline, X-ray analysis, DFT, Hirshfeld surface analysis, Antibacterial activity, Molecular docking, INHIBITORS, BINDING, DESIGN, SERIES
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

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.