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In Silico Quest for Putative Drug Targets in Helicobacter Pylori HPAG1: Molecular Modeling of Candidate Enzymes from Lipopolysaccharide Biosynthesis Pathway

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Title In Silico Quest for Putative Drug Targets in Helicobacter Pylori HPAG1: Molecular Modeling of Candidate Enzymes
from Lipopolysaccharide Biosynthesis Pathway
 
Creator Sarkar, Munmun
Maganti, Lakshmi
Ghoshal, Nanda
Dutta, Chitra
 
Subject Structural Biology & Bioinformatics
 
Description Aimed at identification and structural characterization
of novel putative therapeutic targets in H. pylori, the
etiological agent of numerous gastrointestinal diseases
including peptic ulcer and gastric cancer, the present study
comprised of three phases. First, through subtractive
analysis of metabolic pathways of Helicobacter pylori
HPAG1 and human, as documented in the KEGG database,
11 pathogen-specific pathways were identified. Next, all
proteins involved in these pathogen-specific pathways were
scrutinized in search of promising targets and the study
yielded 25 candidate target proteins that are likely to be
essential for the pathogen viability, but have no homolog in
human. The lipopolysaccharide (LPS) biosynthesis pathway
was found to be the largest contributor (nine proteins) to this
list of candidate proteins. Considering the importance of LPS
in H. pylori virulence, 3D structural models of three
predicted target enzymes of this pathway, namely 2-
dehydro-3-deoxy-phosphooctonate aldolase, UDP-3-O-[3-
hydroxymyristoyl] N-acetylglucosamine deacetylase and
Phosphoheptose isomerase, were then built up using the
homology modeling approaches. Binding site analysis and
docking of the known biological substrate PEP to 2-dehydro-
3-deoxyphosphooctonate aldolase revealed the potential
binding pocket present in the single monomeric form of the
enzyme and identified 11 amino acid residues that might play
the key roles in this protein-ligand interaction
 
Publisher Springer Verlag
 
Date 2012
 
Type Article
PeerReviewed
 
Format application/pdf
 
Identifier http://www.eprints.iicb.res.in/1485/1/APPLIED_BIOCHEMISTRY_AND_BIOTECHNOLOGY___166(_8_)1991%2D2006;2012[26].pdf
Sarkar, Munmun and Maganti, Lakshmi and Ghoshal, Nanda and Dutta, Chitra (2012) In Silico Quest for Putative Drug Targets in Helicobacter Pylori HPAG1: Molecular Modeling of Candidate Enzymes from Lipopolysaccharide Biosynthesis Pathway. Journal of Molecular Modeling, 18 (5). pp. 1855-1866.
 
Relation http://dx.doi.org/10.1007/s00894-011-1204-3
http://www.eprints.iicb.res.in/1485/