Molecular Properties and Docking Studies of Benzimidazole Derivatives as Potential Peptide Deformylase Inhibitors Hemalatha K.*, Chakkaravarthi V., Murthy K. Ganesa, Kayatri R., Girija K. 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 E-mail: hemalathampharm@gmail.com
Online published on 28 August, 2014. 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 (ΔG) 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. Top Keywords Peptide deformylase, Benzimidazoles, Auto Dock, Actinonin, Lamarckian Genetic Algorithm. Top |