Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10

ChemMedChem

Volumn 10, Issue 12, 2015, Pages 1989-2003

  Ruiz, Francesc X ^a,f   Cousido Siah, Alexandra ^a   Porté, Sergio ^b   Domínguez, Marta ^c   Crespo, Isidro ^b   Rechlin, Chris ^d   Mitschler, André ^a   De Lera, Ángel R ^c   Martín, María Jesús ^e   De La Fuente, Jesús Ángel ^e   Klebe, Gerhard ^d   Parés, Xavier ^b   Farrés, Jaume ^b   Podjarny, Alberto ^a  

^a INSTITUT DE GÉNÉTIQUE ET DE BIOLOGIE MOLÉCULAIRE ET CELLULAIRE   (France)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^c UNIVERSITY OF VIGO   (Spain)

^d PHILIPPS UNIVERSITY MARBURG   (Germany)

^e Instituto Biomar SA   (Spain)

^f RUTGERS UNIVERSITY   (United States)

Author keywords

AKR1B10; aldose reductase; buried water molecule; drug design; steric hindrance

Indexed keywords

1,2,3,4 TETRABROMO 5 (BROMOMETHYL) 6 METHOXYBENZENE; 1,2,3,4 TETRABROMO 5 METHOXY 6 METHYLBENZENE; 2 [2,4 DIOXO 3 (2,3,4,5 TETRABROMO 6 METHOXYBENZYL) 3,4 DIHYDROPYRIMIDIN 1(2H)YL]ACETATE; 2 [2,4 DIOXO 3 (2,3,4,5 TETRABROMO 6 METHOXYBENZYL) 3,4 DIHYDROPYRIMIDIN 1(2H)YL]ACETIC ACID; 2 [3 (4 CHLORO 3 NITROBENZYL) 2,4 DIOXO 3,4 DIHYDROPYRIMIDIN 1(2H) ACETIC ACID; 2 [3 (4 CHLORO 3 NITROBENZYL) 2,4 DIOXO 3,4 DIHYDROPYRIMIDIN 1(2H)YL)ACETIC ACID; 4 (BROMOMETHYL) 1 CHLORO 2 NITROBENZENE; ACETIC ACID DERIVATIVE; ALDEHYDE REDUCTASE; ETHYL 2 [3 (4 CHLORO 3 NITROBENZYL) 2,4 DIOXO 3,4 DIHYDROPYRIMIDIN 1(2H)YL]ACETATE; SORBITOL; UNCLASSIFIED DRUG; 5-BENZYLURACIL; AKR1B10 PROTEIN, HUMAN; ENZYME INHIBITOR; PROTEIN BINDING; URACIL;

ARTICLE; BINDING AFFINITY; BIOLOGICAL ACTIVITY; CRYSTALLIZATION; DRUG RECEPTOR BINDING; DRUG SELECTIVITY; DRUG STRUCTURE; DRUG TARGETING; ENTHALPY; ENZYME ASSAY; HUMAN; HUMAN CELL; HYDROPHOBICITY; IC50; MOLECULAR DOCKING; PRIORITY JOURNAL; STEREOSPECIFICITY; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; THERMODYNAMICS; ANALOGS AND DERIVATIVES; ANTAGONISTS AND INHIBITORS; BINDING SITE; CELL PROLIFERATION; CHEMISTRY; DRUG DESIGN; DRUG EFFECTS; HYDROGEN BOND; KINETICS; METABOLISM; MOLECULAR DYNAMICS; PROTEIN TERTIARY STRUCTURE; TUMOR CELL LINE; X RAY CRYSTALLOGRAPHY;

ACETATES; ALDEHYDE REDUCTASE; BINDING SITES; CELL LINE, TUMOR; CELL PROLIFERATION; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; ENZYME INHIBITORS; HUMANS; HYDROGEN BONDING; INHIBITORY CONCENTRATION 50; KINETICS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; URACIL;

EID: 84951573700     PISSN: 18607179     EISSN: 18607187     Source Type: Journal    
DOI: 10.1002/cmdc.201500393     Document Type: Article

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