Abstract
AbbreviationsSAHAsuberoylanilide hydroxamic acidEhHDACHistone Deacetylase from Entamoeba histolyticaRgRadius of gyrationRMSDroot-mean-square deviationRMSFroot-mean-square fluctuationMDSmolecular dynamics simulationVMDVisual Molecular DynamicsNAMDNanoscale Molecular DynamicsPBCperiodic boundary conditionsPMEParticle Mesh Ewald3Dthree-dimensionalCαalpha carbonFDAFood and Drug AdministrationnsnanosecondsGPU CUDAGraphics Processing Unit Compute Unified Device ArchitectureCommunicated by Ramaswamy H. Sarma.
Publication types
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Letter
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Research Support, Non-U.S. Gov't
MeSH terms
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Amebiasis / drug therapy*
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Amebiasis / parasitology*
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Entamoeba histolytica / drug effects
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Entamoeba histolytica / enzymology
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Entamoeba histolytica / physiology*
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Histone Deacetylases / chemistry
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Metronidazole / chemistry
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Metronidazole / pharmacology
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Metronidazole / therapeutic use*
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Molecular Docking Simulation
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Molecular Dynamics Simulation
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Phylogeny
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Structural Homology, Protein
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Trophozoites / drug effects
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Trophozoites / physiology
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Vorinostat / chemistry
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Vorinostat / pharmacology
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Vorinostat / therapeutic use*
Substances
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Metronidazole
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Vorinostat
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Histone Deacetylases