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Computer aided discovery of benzimidazole derivatives on peptide deformylase as antimicrobial agent using hex
Ramaraj Sivakumar (1,*)
, Ramachanran Vasanthakumari Pradeepchandr (2) , Korlakunta Narasimha Jayaveera (3) (1) Department of Pharmacy, Rathna Vel Subramaniam College of Pharmaceutical Sciences, Sulur, Coimbatore-641 402, Tamilnadu. India
(2) Department of Pharmacy, Narayana College of Pharmacy, Nellore-524002, Andrapradesh, India
(3) Jawaharalal Nehru Technological University of College of Engineering, Anantapur-515 002, Andrapradesh, India
(*) Corresponding Author
Received: 08 Sep 2010 | Revised: 08 Jun 2011 | Accepted: 27 Oct 2010 | Published: 31 Dec 2011 | Issue Date: December 2011
Abstract
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.
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DOI: 10.5155/eurjchem.2.4.558-560.275
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Citations
[1]. Suman Bala, Sunil Kamboj, Anu Kajal, Vipin Saini, Deo Nanadan Prasad
1,3,4-Oxadiazole Derivatives: Synthesis, Characterization, Antimicrobial Potential, and Computational Studies
BioMed Research International 2014, 1, 2014
DOI: 10.1155/2014/172791
[2]. Ivan Hameed Rouil Tomi, Amer Hasan Abdullah, Ali Hussein Raheemah Al-Daraji, Selma Abdul Rudha Abbass
Synthesis, characterization and comparative study the antibacterial activities of some imine-amoxicillin derivatives
European Journal of Chemistry 4(2), 153, 2013
DOI: 10.5155/eurjchem.4.2.153-156.751
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DOI Link: https://doi.org/10.5155/eurjchem.2.4.558-560.275
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European Journal of Chemistry 2011, 2(4), 558-560 | doi: https://doi.org/10.5155/eurjchem.2.4.558-560.275 | Get rights and content
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