Novel aryl β-aminocarbonyl derivatives as inhibitors of Trypanosoma cruzi trypanothione reductase: Binding mode revised by docking and GRIND2-based 3D-QSAR procedures

Journal of Biomolecular Structure and Dynamics

Volumn 29, Issue 6, 2012, Pages 1206-1220

  Da Silva, Carlos Henrique Tomich De Paula ^a   Bernardes, Lílian Sibelle Campos ^a,b   Da Silva, Vinícius Barreto ^a   Zani, Carlos Leomar ^c   Carvalho, Ivone ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b FEDERAL UNIVERSITY OF SANTA CATARINA   (Brazil)

^c INSTITUTO OSWALDO CRUZ   (Brazil)

Author keywords

3D QSAR; Chagas disease; Docking; GRIND 2; Trypanosoma cruzi trypanothione reductase

Indexed keywords

ANTIPROTOZOAL AGENT; BETA AMINOCARBONYL DERIVATIVE; OXIDOREDUCTASE INHIBITOR; TRYPANOTHIONE REDUCTASE; UNCLASSIFIED DRUG; BUTYROPHENONE DERIVATIVE; LIGAND; OXIDOREDUCTASE; PROTOZOAL PROTEIN;

ARTICLE; BINDING AFFINITY; BINDING SITE; CHAGAS DISEASE; CRYSTAL STRUCTURE; DRUG STRUCTURE; ENZYME INHIBITOR INTERACTION; GRID INDEPENDENT DESCRIPTORS 2 THREE DIMENSIONAL QUANTITATIVE STRUCTURE ACTIVITY RELATION; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR INTERACTION; PHARMACOPHORE; PREDICTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; TRYPANOSOMA CRUZI; VALIDATION PROCESS; CHEMICAL STRUCTURE; CHEMISTRY; DRUG ANTAGONISM; ENZYMOLOGY; METABOLISM;

TRYPANOSOMA CRUZI;

BINDING SITES; BUTYROPHENONES; CHAGAS DISEASE; LIGANDS; MODELS, MOLECULAR; NADH, NADPH OXIDOREDUCTASES; PROTOZOAN PROTEINS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; TRYPANOSOMA CRUZI;

EID: 84863869527     PISSN: 07391102     EISSN: None     Source Type: Journal    
DOI: 10.1080/07391102.2011.672633     Document Type: Article

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