3d-molecular modeling, antibacterial activity and molecular docking studies of some imidazole derivatives

Dhafer S. Zinad, Ahmed Mahal, Abdulqader M. A-Qader, Siswandono Siswodihardjo, Mohammad Rizki Fadhil Pratama, Ranjan K. Mohapatra

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

In the present work, we have reported the theoretical and biological activities of some imidazole (MIPBD, CMIBP, MIBPBD) derivatives. Here, the synthesis of one novel substituted imidazo-amino pyridinyl derivative (MIPBD) has also been reported. The structure of this compound was identified by NMR and mass spectroscopy. Molecular modeling studies have confirmed that CMIBP (ΔE= 0.16508 eV) is more stable than others. Antibacterial investigation exhibited good to excellent activity for all these compounds against two tested bacterial strains (S. aureus and E. coli). Moreover, molecular docking studies were carried out, which was consistent with experimental studies. The results motivate us for further studies of imidazole derivatives which will be helpful for the development of novel antibacterial agents.

Original languageEnglish
Pages (from-to)93-105
Number of pages13
JournalEgyptian Journal of Chemistry
Volume64
Issue number1
DOIs
Publication statusPublished - Jan 2021

Keywords

  • Antibacterial Activity
  • DFT
  • Docking
  • Imidazole
  • Synthesis

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