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Molecular modeling on pyruvate phosphate dikinase of Entamoeba histolytica and in silico virtual screening for novel inhibitors
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Molecular modeling on pyruvate phosphate dikinase of Entamoeba histolytica and in silico virtual screening for novel inhibitors
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Journal Article
Molecular modeling on pyruvate phosphate dikinase of Entamoeba histolytica and in silico virtual screening for novel inhibitors
2008
Overview
Pyruvate phosphate dikinase (PPDK) is the key enzyme essential for the glycolytic pathway in most common and perilous parasite
Entamoeba histolytica
. Inhibiting the function of this enzyme could control the wide spread of intestinal infections caused by
Entamoeba histolytica
in humans. With this objective, we modeled the three dimensional structure of the PPDK protein. We used templates with 51% identity and 67% similarity to employ homology-modeling approach. Stereo chemical quality of protein structure was validated by protein structure validation program PROCHECK and VERIFY3D. Experimental proof available in literature along with the in silico studies indicated Lys21, Arg91, Asp323, Glu325 and Gln337 to be the probable active sites in the target protein. Virtual screening was carried out using the genetic docking algorithm GOLD and a consensus scoring function X-Score to substantiate the prediction. The small molecule libraries (ChemDivision database, Diversity dataset, Kinase inhibitor database) were used for screening process. Along with the high scoring results, the interaction studies provided promising ligands for future experimental screening to inhibit the function of PPDK in
Entamoeba histolytica
. Further, the phylogeny study was carried out to assess the possibility of using the proposed ligands as inhibitors in related pathogens.
Publisher
Springer Netherlands,Springer Nature B.V
Subject
/ Animals
/ Chemistry and Materials Science
/ Computer Applications in Chemistry
/ Entamoeba histolytica - enzymology
/ Enzyme Inhibitors - chemistry
/ Enzyme Inhibitors - pharmacology
/ Kinases
/ Pharmaceutical Preparations - chemistry
/ Proteins
/ Pyruvate, Orthophosphate Dikinase - antagonists & inhibitors
/ Pyruvate, Orthophosphate Dikinase - chemistry
