TY - JOUR
T1 - 3d-molecular modeling, antibacterial activity and molecular docking studies of some imidazole derivatives
AU - Zinad, Dhafer S.
AU - Mahal, Ahmed
AU - A-Qader, Abdulqader M.
AU - Siswodihardjo, Siswandono
AU - Pratama, Mohammad Rizki Fadhil
AU - Mohapatra, Ranjan K.
N1 - Funding Information:
This study was supported by the University of b) Mahal, A., Oxetanes as versatile building blocks in the Technology, Baghdad, Iraq. Ahmed Mahal total synthesis of natural products: An acknowledges the Chinese Academy of Sciences overview.EuropeanJournal of Chemistry,6(3),357- (CAS) for financial support through the CAS 366.1267366(2015). doi.org/10.5155/eurjchem.6.3.357- 3UHVLGHQW¶V ,QWHUQDWLRQDO )HOORZVKLS ,QLWLDWLYH (2016PM032) and Cihan University as well. cytotoxic activityofnoveltetrahydrocurcumin[2] Mahal,A.,Wu,P.,Jiang,Z. H.,&Wei,X.,Synthesis and 7. References derivatives bearing pyrazole moiety. Natural products and bioprospecting, 7(6), 461-469 (2017). doi.org/10.1007/s13659-017-0143-9 [3] Zhang, L., Peng, X. M., Damu, G. L., Geng, R. X., & Zhou, C. H., Comprehensive review in current developments of imidazole‐based medicinal chemistry. Medicinal research reviews, 34(2), 340-437 (2014). doi.org/10.1002/med.21290 [1] a) Zinad, D. S., Mahal, A., Mohapatra, R. K., Sarangi, A. K., Pratama, M. R.F., Medicinal chemistry of oxazines as promising agents in drug discovery. Chemical Biology & Drug Design, 95(1), 16-47 (2020). doi.org/10.1111/cbdd.13633
Publisher Copyright:
© 2021 National Information and Documentation Center.
PY - 2021/1
Y1 - 2021/1
N2 - 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.
AB - 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.
KW - Antibacterial Activity
KW - DFT
KW - Docking
KW - Imidazole
KW - Synthesis
UR - http://www.scopus.com/inward/record.url?scp=85099183068&partnerID=8YFLogxK
U2 - 10.21608/EJCHEM.2020.31043.2662
DO - 10.21608/EJCHEM.2020.31043.2662
M3 - Article
AN - SCOPUS:85099183068
SN - 0449-2285
VL - 64
SP - 93
EP - 105
JO - Egyptian Journal of Chemistry
JF - Egyptian Journal of Chemistry
IS - 1
ER -