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oai:ojs.www.eurjchem.com:article/275 2011-12-31T08:09:40Z eurjchem:SC driver

Computer aided discovery of benzimidazole derivatives on peptide deformylase as antimicrobial agent using hex Sivakumar, Ramaraj Pradeepchandr, Ramachanran Vasanthakumari Jayaveera, Korlakunta Narasimha Benzimidazole Isoxazoline-5-one Peptide deformylase Docking study Antimicrobial activity Lipinski’s rule A series of benzimidazole containing isoxazoline-5-one compounds were computationally designed and optimized with the Hex to investigate the interactions between the target compounds and amino acid residues of the Escherichia coli peptide deformylase (PDF).Ni enzyme. These compounds docked into the active site of peptide deformylase (PDB code, 1G2A) using  Hex docking tools software, which showed good affinity for the enzyme when compared with the binding energies of standard drugs such as amoxicillin (-237.61) and ciprofloxacin (-229.60). Among all the designed compounds, the compound 3 shows more binding energy values (-325.17). Further, we planned to synthesis these benzimidazole derivatives and screen for in-vitro anti-bacterial effect on different microorganisms. Atlanta Publishing House LLC 2011-12-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/275 10.5155/eurjchem.2.4.558-560.275 European Journal of Chemistry; Vol. 2 No. 4 (2011): December 2011; 558-560 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/275/PDF