3D QSAR studies on binding affinities of coumarin natural products for glycosomal GAPDH of Trypanosoma cruzi

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 5-6, 2003, Pages 277-290

  Menezes, Irwin R A ^a   Lopes, Julio C D ^a   Montanari, Carlos A ^a   Oliva, Glaucius ^b   Pavão, Fernando ^b   Castilho, Marcelo S ^b   Vieira, Paulo C ^c   Pupo, Mônica T ^b  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

^c FEDERAL UNIVERSITY OF SÃO CARLOS   (Brazil)

Author keywords

Chagas' disease; CoMFA; Coumarin natural products; Glycosomal glyceraldehyde 3 phosphate dehydrogenase (gGAPDH); GRID VolSurf GOLPE

Indexed keywords

BINDING ENERGY; CHEMICAL ANALYSIS; COMPUTATIONAL CHEMISTRY; ELECTRONIC PROPERTIES; ENZYMES; LEAST SQUARES APPROXIMATIONS; PRODUCT DESIGN;

BINDING AFFINITIES; CHAGAS DISEASE; COMPARATIVE MOLECULAR FIELD ANALYSIS; COUMARIN NATURAL PRODUCT; GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE; GLYCOSOMAL GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE; GRID/VOLSURF/GOLPE; NATURAL PRODUCTS; TRYPANOSOMA CRUZI; VOLSURF;

LIGANDS;

ALLOPURINOL; BENZIMIDAZOLE; CHALEPIN; COUMARIN DERIVATIVE; FLUCONAZOLE; GLYCERALDEHYDE 3 PHOSPHATE DEHYDROGENASE; ITRACONAZOLE; KETOCONAZOLE; LIGAND; NIFURTIMOX; PLANT EXTRACT; RUTACEAE EXTRACT; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CHAGAS DISEASE; CHEMOMETRIC ANALYSIS; COMPUTER PROGRAM; CORRELATION ANALYSIS; DRUG ACTIVITY; DRUG DESIGN; DRUG DETERMINATION; DRUG ISOLATION; DRUG STRUCTURE; ENZYME BINDING; ENZYME INHIBITION; EXPERIMENTAL MODEL; HUMAN; IC 50; LIPOPHILICITY; MOLECULAR INTERACTION; PATHOGENESIS; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; RUTACEAE; STRUCTURE ANALYSIS; THREE DIMENSIONAL IMAGING; TRYPANOSOMA CRUZI; X RAY CRYSTALLOGRAPHY;

EID: 0242607096     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1026171723068     Document Type: Article

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