In silico identification of inhibitors of ribose 5-phosphate isomerase from Trypanosoma cruzi using ligand and structure based approaches

[Display omitted] •Pharmacophore modeling of ribose 5-phosphate isomerase of Trypanosoma cruzi (TcRpi).•Screening of the ZINC Database, yielding 20,183 candidate compounds.•Molecular docking with TcRpi and Rpi of Homo sapiens using the candidate compounds.•211 compounds were chosen as potential sele...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2017-10, Vol.77, p.168-180
Hauptverfasser:	de V. C. Sinatti, Vanessa, R. Baptista, Luiz Phillippe, Alves-Ferreira, Marcelo, Dardenne, Laurent, Hermínio Martins da Silva, João, Guimarães, Ana Carolina
Format:	Artikel
Sprache:	eng
Schlagworte:	ADMET Aldose-Ketose Isomerases - antagonists & inhibitors Aldose-Ketose Isomerases - chemistry Catalytic Domain Chagas disease Chagas Disease - drug therapy Chagas Disease - parasitology Enzyme Inhibitors - chemistry Enzyme Inhibitors - therapeutic use Humans Ligands Molecular docking Molecular dynamics Molecular Dynamics Simulation Pharmacophore modelling Protein Binding Ribose 5-phosphate isomerase Ribosemonophosphates - chemistry Ribosemonophosphates - metabolism Trypanosoma cruzi Trypanosoma cruzi - drug effects Trypanosoma cruzi - pathogenicity Virtual screening
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