Docking and Molecular Modelling of the Target - Penicillin Binding Protein -1A of Haemophilus influenzae

Order of Publishing in Issue: 
Volume :5
Issue :3
July, 2011
Page No: 
1318 -1324
B.N. Ramya Jyothi, K. Siva Prasad and S. Krupanidhi*
Centre for Bioinformatics, Department of Zoology, Sri Venkateswara University, Tirupati – 517 502. A.P. India.
*Department of Biosciences, Sri Satya Sai Institute of Higher Learning, Prasanthi Nilayam - 515 134, India

Abstract : Penicillin binding protein-1A (PBP-1A; IPR011816) plays a pivotal role in the biogenesis of cell-wall and biosynthesis of peptidoglycanin bacteria. It is considered to be a novel target for pneumonia. The present study is to deduce the structure of the PBP-1A using ICM Molsoftand to validate the same with Ramachandran plot. These bioinformatics tools have been used to identify a lead molecule against PBP-1A ofHaemophilus influenza. The proposed model structure is further explored for in silico docking studies with suitable inhibitors. The dockingscores indicated that the ampicillin could be a better inhibitor among the seven antibiotics chosen in the present investigation.

Haemophilus influenzae strain 86- 028NP, PBP protein, ICM Molsoft, Argus lab 4.0.1, Gold.
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