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

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

doi:10.21608/ejchem.2020.31043.2662

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

Document Type : Original Article

Authors

¹ Applied Science Department, University of Technology, Baghdad 10001, Iraq.

² Key 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.

³ Guangzhou HC Pharmaceutical Co., Ltd, Guangzhou 510663, People's Republic of China

⁴ Chemistry Science Department, Al-Iraqia University, Baghdad, Iraq.

⁵ Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Airlangga, Jalan Airlangga No. 4-6, Surabaya 60115, Jawa Timur, Indonesia

⁶ Department of Pharmacy, Faculty of Health Sciences, Muhammadiyah University of Palangkaraya, Palangka Raya 73111, Indonesia

⁷ Doctoral Program of Pharmaceutical Sciences, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Airlangga University, Surabaya 60115, Indonesia

⁸ Department of Chemistry, Government College of Engineering, Keonjhar-758002, Odisha, India

10.21608/ejchem.2020.31043.2662

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