Molecular docking studies of some new imidazole derivatives for antimicrobial properties |
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| Authors: | AM Vijesh Arun M Isloor Sandeep Telkar T Arulmoli Hoong-Kun Fun |
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| Institution: | 1. Department of Chemistry, Gitam School of Technology, Gitam University, Nagadenahalli, Doddabellapur- 561 203 Bengaluru Rural District, Karnataka, India;2. Department of Chemistry, National Institute of Technology-Karnataka, Surathkal, Mangalore 575 025, India;3. Department of P.G. Studies and Research in Biotechnology and Bioinformatics, Jnanasahyadri, Kuvempu University, Shankaraghatta 577 451, Karnataka, India;4. SeQuent Scientific Ltd., No: 120 A & B, Industrial Area, Baikampady, New Mangalore 575 011, Karnataka, India;5. Department of Pharmaceutical Chemistry College of Pharmacy, King Saud University P.O. Box. 2457 - Riyadh 11451, Kingdom of Saudi Arabia |
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| Abstract: | In modern drug designing, molecular docking is routinely used for understanding drug-receptor interaction. In the present study six imidazole derivatives containing substituted pyrazole moiety (2a,b and 4a–d) were synthesized. Structures of the newly synthesized compounds were characterized by spectral studies. Compounds were screened for their antibacterial activity. Compound 4c was found to be potent antimicrobial against Pseudomonas aeruginosa at concentrations of 1 and 0.5 mg/mL compared to standard drug Streptomycin. All the compounds were subjected to molecular docking studies for the inhibition of the enzyme l-glutamine: d-fructose-6-phosphate amidotransferaseGlcN-6-P] (EC 2.6.1.16). The in silico molecular docking study results showed that, all the synthesized compounds having minimum binding energy and have good affinity toward the active pocket, thus, they may be considered as good inhibitor of GlcN-6-P synthase. |
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| Keywords: | Molecular docking studies Imidazoles Pyrazoles Antibacterial studies |
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