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Online Journal of Bioinformatics ©
Volume 13(2):314-, 2012.
A virtual PfkB Mycobacterium tuberculosis H37Rv protein
Subhalaxmi Nayak (MSc), K. Umadevi (PhD) * and M. Jagannath (MSc)
DBT – BIF Programme, Department of Marine Living Resources, Andhra University, Visakhapatnam AP, India,
Nayak S, Umadevi K, Jagannath M, A virtual PfkB Mycobacterium tuberculosis H37Rv protein, Onl J Bioinform., Phosphofructokinase B of M. tuberculosis H37Rv (Mtb-PfkB), is a potential drug target due to strong T-cell and IFN-gamma inducing capacity. A PfkB 3D model was generated with crystal structures of 3N1C as a template in Modeller9v9. Structural refinement and energy minimization was done using GROMOS96 43B1 force field and stereochemistry with Procheck, ProSA and PROQ. Active site residues were determined by a complex with substrate inhibitor using Ligplot. Protein-drug docking was applied to detect the binding affinity of this enzyme with published inhibitors natural substrates. Arguslab was used to perform virtual screening of the best-ranked compounds with pharmacokinetics property prediction and receptor-ligand interactions were validated using HEX. Arguslab and Hex Dock results showed that the mutant molecule had more binding energy than the wild type and was more stable. The findings suggested that Ethionamide may inhibit mutant Mtb-PfkB protein
Keywords: Mycobacterium tuberculosis H37Rv, Phosphofructokinase B protein, Homology modelling, Virtual Screening, Antibacterial compounds.