3D-Molecular Modeling, Antibacterial Activity and Molecular Docking Studies of Some Imidazole Derivatives
Zinad, D., Mahal, A., A-Qader, A., Siswodihardjo, S., Pratama, M., Mohapatra, R. (2021). 3D-Molecular Modeling, Antibacterial Activity and Molecular Docking Studies of Some Imidazole Derivatives. EKB Journal Management System, 64(1), 93-105. doi: 10.21608/ejchem.2020.31043.2662
Dhafer S. Zinad; Ahmed Mahal; Abdulqader M. A-Qader; Siswandono Siswodihardjo; Mohammad Rizki Fadhil Pratama; Ranjan Mohapatra. "3D-Molecular Modeling, Antibacterial Activity and Molecular Docking Studies of Some Imidazole Derivatives". EKB Journal Management System, 64, 1, 2021, 93-105. doi: 10.21608/ejchem.2020.31043.2662
Zinad, D., Mahal, A., A-Qader, A., Siswodihardjo, S., Pratama, M., Mohapatra, R. (2021). '3D-Molecular Modeling, Antibacterial Activity and Molecular Docking Studies of Some Imidazole Derivatives', EKB Journal Management System, 64(1), pp. 93-105. doi: 10.21608/ejchem.2020.31043.2662
Zinad, D., Mahal, A., A-Qader, A., Siswodihardjo, S., Pratama, M., Mohapatra, R. 3D-Molecular Modeling, Antibacterial Activity and Molecular Docking Studies of Some Imidazole Derivatives. EKB Journal Management System, 2021; 64(1): 93-105. doi: 10.21608/ejchem.2020.31043.2662

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

Egyptian Journal of Chemistry
Article 10, Volume 64, Issue 1, January 2021, Page 93-105  XML PDF (1.1 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2020.31043.2662
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Authors
Dhafer S. Zinad email orcid 1; Ahmed Mahal email orcid 2, 3; Abdulqader M. A-Qader4; Siswandono Siswodihardjoorcid 5; Mohammad Rizki Fadhil Pratamaorcid 6, 7; Ranjan Mohapatraorcid 8
1Applied Science Department, University of Technology, Baghdad 10001, Iraq.
2Key Laboratory of Plant Resources Conservation and Sustainable Utilization and Guangdong Provincial Key Laboratory of Applied Botany, South China Botanical Garden, Chinese Academy of Sciences, Guangzhou 510650, People’s Republic of China.
3Guangzhou HC Pharmaceutical Co., Ltd, Guangzhou 510663, People's Republic of China
4Chemistry Science Department, Al-Iraqia University, Baghdad, Iraq.
5Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Airlangga, Jalan Airlangga No. 4-6, Surabaya 60115, Jawa Timur, Indonesia
6Department of Pharmacy, Faculty of Health Sciences, Muhammadiyah University of Palangkaraya, Palangka Raya 73111, Indonesia
7Doctoral Program of Pharmaceutical Sciences, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Airlangga University, Surabaya 60115, Indonesia
8Department of Chemistry, Government College of Engineering, Keonjhar-758002, Odisha, India
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.
Keywords
Imidazol; DFT; Antibacterial Activity; Docking; Synthesis
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