Syntheses of N-substituted benzimidazolone derivatives: DFT calculations, Hirshfeld surface analysis, molecular docking studies and antibacterial activities

Saber A., Sebbar N. K., SERT Y., Alzaqri N., HÖKELEK T., El Ghayati L., ...More

JOURNAL OF MOLECULAR STRUCTURE, vol.1200, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1200
  • Publication Date: 2020
  • Doi Number: 10.1016/j.molstruc.2019.127174
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Keywords: Benzimidazolone, Crystal structure, Hirshfeld surface, Molecular docking, DFT, Antibacterial activity, CORROSION-INHIBITOR, CRYSTAL-STRUCTURE, MILD-STEEL, K+ CHANNELS, ACTIVATION, COMPLEX
  • Yozgat Bozok University Affiliated: Yes


New benzimidazolone derivatives (2-5) were synthesized and characterized using NMR and single crystal X-ray diffraction techniques. Along with the experimental data, the predicted spectral data were also obtained using density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. In addition, the closest contacts between the active atoms of the compounds were identified through Hirshfeld surface analyses, molecular docking studies, and DFT calculations. The antibacterial activities of derivatives (2-5) against gram-positive and gram-negative microbial strains, such as Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa were also evaluated, and the results obtained showed the antibacterial activities of derivatives (2-5) using a minimum inhibitory concentration (MIC) assay. (C) 2019 Elsevier B.V. All rights reserved.