3D-Molecular Modeling, Antibacterial Activity and Molecular Docking Studies of Some Imidazole Derivatives

Zinad, Dhafer S. and Mahal, Ahmed and A-Qader, Abdulqader M. and Siswodihardjo, Siswandono and Pratama, Mohammad Rizki Fadhil and Mohapatra, Ranjan (2021) 3D-Molecular Modeling, Antibacterial Activity and Molecular Docking Studies of Some Imidazole Derivatives. Egyptian Journal of Chemistry, 64 (1). pp. 93-105. ISSN 2357-0245

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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.

Item Type: Article
Uncontrolled Keywords: Imidazole; DFT; Antibacterial Activity; Docking; Synthesis
Subjects: Q Science > Q Science (General)
Q Science > QR Microbiology
Divisions: Department of Medical Biochemical Analysis > Research papers
Depositing User: ePrints Depositor
Date Deposited: 06 Oct 2024 12:17
Last Modified: 06 Oct 2024 12:17
URI: https://eprints.cihanuniversity.edu.iq/id/eprint/1500

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