995
Views
12
CrossRef citations to date
0
Altmetric
Research Article

Discovery of Entamoeba histolytica hexokinase 1 inhibitors through homology modeling and virtual screening

, , , , , & show all
Pages 325-332 | Received 13 Jan 2013, Accepted 19 Feb 2013, Published online: 27 Mar 2013

References

  • WHO/PAHO/UNESCO Report. A consultation with experts on amoebiasis. Epidemiol Bull 1997;18:13–14
  • Li E, Stanley SL. Amebiasis. Gastroenterology clinics of North America 1996;25:471–92
  • Ximénez C, Morán P, Rojas L, et al. Reassessment of the epidemiology of amebiasis: state of the art. Infect Genet Evol 2009;9:1023–32
  • Bruckner DA. Amebiasis. Clin Microbiol Rev 1992;5:356–69
  • Katzenstein D, Rickerson V, Braude AI. New concepts of amebic liver abscess derived from hepatic imaging, serodiagnosis and hepatic enzymes in 67 consecutive cases in San Diego. Medicine 1982;61:237–46
  • Ali V, Nozaki T. Current therapeutics, their problems, and sulfur-containing-amino-acid metabolism as a novel target against infections by “amitochondriate” protozoan parasites. Clin Microbiol Rev 2007;20:164–87
  • Stauffer W, Ravdin JI. Entamoeba histolytica: an update. Curr Opin Infect Dis 2003;16:479–85
  • Haque R, Huston CD, Hughes M, et al. Amebiasis. N Eng J Med 2003;348:1565–73
  • Petri WA. Therapy of intestinal protozoa. Trends Parasitol 2003;19:523–6
  • Bendesky A, Menendez Ostrosky-Wegman DP. Is metronidazole carcinogenic? Mutat Res 2002;511:133–44
  • Biagi GL, Barbaro AM, Guerra MC, et al. Quantitative relationship between structure and mutagenic activity in a series of 5-nitroimidazoles. Teratog Carcinog Mutagen 1983;3:429–38
  • Roe FJ. Toxicologic evaluation of metronidazole with particular reference to carcinogenic, mutagenic, and teratogenic potential. Surgery 1983;93:158–64
  • Saavedra E, Encalada R, Pineda E, et al. Glycolysis in Entamoeba histolytica. Biochemical characterization of recombinant glycolytic enzymes and flux control analysis. FEBS J 2005;272:1767–83
  • Cárdenas ML, Cornish-Bowden A, Ureta T. Evolution and regulatory role of the hexokinases. Biochim Biophys Acta 1998;1401:242–64
  • Kroschewski H, Ortner S, Steipe B, et al. Differences in substrate specificity and kinetic properties of the recombinant hexokinases HXK1 and HXK2 from Entamoeba histolytica. Mol Biochem Parasitol 2000;105:71–80
  • Saavedra E, Marín-Hernández A, Encalada R, et al. Kinetic modeling can describe in vivo glycolysis in Entamoeba histolytica. FEBS J 2007;274:4922–40
  • Ortner S, Clark CG, Binder M, et al. Molecular biology of the hexokinase isoenzyme pattern that distinguishes pathogenic Entamoeba histolytica from nonpathogenic Entamoeba dispar. Mol Biochem Parasitol 1997;86:85–94
  • Aleshin AE, Kirby C, Liu X, et al. Crystal structures of mutant monomeric hexokinase I reveal multiple ADP binding sites and conformational changes relevant to allosteric regulation. J Mol Biol 2000;296:1001–15
  • Arnold K, Bordoli L, Kopp J, Schwede T. The SWISS-MODEL workspace: a web-based environment for protein structure homology modelling. Bioinformatics 2006;22:195–201
  • Wang J, Cieplak P, Kollman PA. How well does a Restrained Electrostatic Potential (RESP) model perform in calculating conformational energies of organic and biological molecules. J Comput Chem 2001;21:1049–74
  • Benkert P, Tosatto SC, Schomburg D. QMEAN: a comprehensive scoring function for model quality assessment. Proteins 2008;71:261–77
  • Benkert P, Künzli M, Schwede T. QMEAN Server for Protein model quality estimation. Nucleic Acids Res 2009;37:W510–14
  • Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Del Rev 1997;23:3–25
  • Gasteiger J, Marsili M. Iterative partial equalization of orbital electronegativity a rapid access to atomic charges. Tetrahedron 1980;36:3219–28
  • Bradford MM. A rapid and sensitive method for quantitation of microgram quantities of protein utilizing the principle of protein–dye binding. Anal Biochem 1976;72:248–54
  • Cáceres AJ, Portillo R, Acosta H, et al. Molecular and biochemical characterization of hexokinase from Trypanosoma cruzi. Mol Biochem Parasitol 2003;126:251–62
  • Cáceres AJ, Quiñones W, Gualdrón M, et al. Molecular and biochemical characterization of novel glucokinase from Trypanosoma cruzi and Leishmania spp. Mol Biochem Parasitol 2007;156:235–45
  • Téllez-Valencia A, Avila-Ríos S, Pérez-Montfort R, et al. Highly specific inactivation of triosephosphate isomerase from Trypanosoma cruzi. Biochem Biophys Res Commun 2002;295:958–63

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.