In Silico Mechanistic Profiling to Probe Small Molecule Binding to Sulfotransferases

PLoS ONE

Volumn 8, Issue 9, 2013, Pages

  Martiny, Virginie Y ^a,b   Carbonell, Pablo ^c,d   Lagorce, David ^a,b   Villoutreix, Bruno O ^a,b   Moroy, Gautier ^a,b   Miteva, Maria A ^a,b  

^a UNIVERSITÉ PARIS DESCARTES   (France)

^b INSERM   (France)

^c UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

^d CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

2,3,4,5 TETRAHYDRO 7,8 DIHYDROXY 1 PHENYL 1H 3 BENZAZEPINE; 4,4' ISOPROPYLIDENEDIPHENOL; ALPHA ZEARALENOL; CURCUMIN; DAIDZEIN; DIFLUNISAL; DOBUTAMINE; DOPAMINE; DRUG METABOLIZING ENZYME; ETHINYLESTRADIOL; LIGAND; MEFENAMIC ACID; PICEATANNOL; RECEPTOR; RESVERATROL; SULFOTRANSFERASE; SULFOTRANSFERASE 1A1; SULFOTRANSFERASE 1A3; SULFOTRANSFERASE 1E1; TRICLOSAN; UNCLASSIFIED DRUG;

ACCURACY; ARTICLE; BINDING SITE; COMPUTER MODEL; COMPUTER SIMULATION; DRUG PROTEIN BINDING; ENZYME BINDING; ENZYME CONFORMATION; ENZYME MECHANISM; ENZYME STRUCTURE; HUMAN; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULE; PLASTICITY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SCORING SYSTEM; SMALL MOLECULE; STRUCTURE ANALYSIS;

ARYLSULFOTRANSFERASE; BINDING SITES; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SMALL MOLECULE LIBRARIES; SULFOTRANSFERASES; THERMODYNAMICS; XENOBIOTICS;

EID: 84883622106     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0073587     Document Type: Article

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