Journal :   Asian Journal of Research in Chemistry

Volume No. :   7

Issue No. :  7

Year :  2014

Pages :   644-648

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Molecular Properties and Docking Studies of Benzimidazole Derivatives as Potential Peptide Deformylase Inhibitors



Address:   K. Hemalatha*, V. Chakkaravarthi, K. Ganesa Murthy, R. Kayatri, K. Girija
Department of Pharmaceutical Chemistry, College of Pharmacy, Mother Theresa Post Graduate and Research Institute of Health Sciences, (A Government of Puducherry Institution), Indira Nagar, Gorimedu, Puducherry-06., India
*Corresponding Author
DOI No:

ABSTRACT:
Peptide deformylase (PDF), a metallohydrolase essential for bacterial growth, which is an attractive target for use in the discovery of novel antibiotics. The present study involves the molecular docking analysis of Schiff’s and Mannich bases of benzimidazole derivatives as inhibitors of Escherichia coli PDF. A series of benzimidazole derivatives were designed and optimized with Auto Dock 4.0.1 to investigate the interaction between the target ligand and the amino acid residues of Escherichia coli PDF. The free energies of binding (?G) and inhibition constants (Ki) of the docked ligands were calculated by Lamarckian Genetic Algorithim. The molecular properties were analysed by using Mol inspiration software. Comparative study of molecular properties and the binding score obtained by docking of known inhibitor (Actinonin) and the designed compounds suggest that some of these derivatives can be used as potential inhibitors of Escherichia coli PDF.
KEYWORDS:
Peptide deformylase, Benzimidazoles, Auto Dock, Actinonin, Lamarckian Genetic Algorithm.
Cite:
K. Hemalatha, V. Chakkaravarthi, K. Ganesa Murthy, R. Kayatri, K. Girija. Molecular Properties and Docking Studies of Benzimidazole Derivatives as Potential Peptide Deformylase Inhibitors. Asian J. Research Chem. 7(7): July 2014; Page 644-648.
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