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OJBTM
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,
ABSTRACT
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.
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