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Vorinostat, a possible alternative to metronidazole for the treatment of amebiasis caused by Entamoeba histolytica.
Montaño, S; Constantino-Jonapa, L A; Sixto-López, Y; Hernández-Ramírez, V I; Hernández-Ceruelos, A; Romero-Quezada, L C; Ruvalcaba-Ledezma, J C; Talamás-Rohana, P; López-Contreras, L.
J Biomol Struct Dyn ; 38(2): 597-603, 2020 02.
Article in English | MEDLINE | ID: mdl-30744531

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.


Subject(s)
Amebiasis/drug therapy , Amebiasis/parasitology , Entamoeba histolytica/physiology , Metronidazole/therapeutic use , Vorinostat/therapeutic use , Entamoeba histolytica/drug effects , Entamoeba histolytica/enzymology , Histone Deacetylases/chemistry , Metronidazole/chemistry , Metronidazole/pharmacology , Molecular Docking Simulation , Molecular Dynamics Simulation , Phylogeny , Structural Homology, Protein , Trophozoites/drug effects , Trophozoites/physiology , Vorinostat/chemistry , Vorinostat/pharmacology
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