International Journal of Pharmaceutical Research and Innovation, Vol. 4: 1-5, 2011
Docking Studies of Benzimidazole Derivatives on Peptide Deformylase and Heptosyltransferase Waac As Antibacterial Agent
Ramaraj Sivakumar Ramachandran Vasanthakumari Pradeepchandran, Korlakunta Narasimha Jayaveera
1Department of Pharmaceutical Chemistry, RVS College of Pharmaceutical Sciences, Sulur, Coimbatore 641 402, Tamilnadu. India.
2Department of Pharmacy, Narayana College of Pharmacy, Nellore, Andra Pradesh. India.
3Jawaharalal Nehru Technological University of college of Engineering, Anantapur-515 002, Andra Pradesh. India.
A series of benzimidazole containing isoxazoline-5-one and pyrazoline-5-one compounds were computationally designed and optimized with the Auto Dock 4.0.1 to investigate the interactions between the target compounds and the amino acid residues of the Escherichia coli PDF enzyme and Escherichia coli heptosyltransferase WaaC. In this study, the docking studies were done using auto dock between computationally designed benzimidazole derivatives and peptide deformylase (PDF) and also with heptosyltransferase WaaC. The free energies of binding (? G) and inhibition constants (Ki) of the docked ligands were calculated by the Lamarckian Genetic Algorithm (LGA). These values suggested that the designed benzimidazole derivatives are excellent inhibitor of both Escherichia coli PDF enzyme and heptosyltransferase WaaC.
Keywords: Benzimidazole, isoxazoline-5-one, peptide deformylase and heptosyltransferase WaaC.