Discovery of a novel selective PPARγ ligand with partial agonist binding properties by integrated in silico / in vitro work flow

Journal of Chemical Information and Modeling

Volumn 53, Issue 4, 2013, Pages 923-937

  Kouskoumvekaki, Irene ^a   Petersen, Rasmus K ^b,c   Fratev, Filip ^a,d   Taboureau, Olivier ^a,e   Nielsen, Thomas E ^a,f   Oprea, Tudor I ^a,g   Sonne, Si B ^c   Flindt, Esben N ^b,c   Jónsdóttir, Svava Ósk ^a   Kristiansen, Karsten ^c  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b Science Park   (Denmark)

^c UNIVERSITY OF COPENHAGEN   (Denmark)

^d Micar 21 Ltd   (Bulgaria)

^e UNIVERSITÉ PARIS DESCARTES   (France)

^f NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

^g UNIVERSITY OF NEW MEXICO SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CYTOLOGY; DIAGNOSIS; DIGITAL LIBRARIES; DISEASE CONTROL; DISEASES; DRUG INTERACTIONS; FREE ENERGY; GENE EXPRESSION; LIGANDS; MOLECULAR DYNAMICS; MOLECULAR WEIGHT;

ADIPOCYTE DIFFERENTIATION; CARDIO-VASCULAR DISEASE; GENE EXPRESSION STUDIES; LIGAND-PROTEIN INTERACTION; MOLECULAR DYNAMICS SIMULATIONS; PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR; PHARMACOLOGICAL PROFILES; TRANSCRIPTIONAL REGULATION;

BINDING ENERGY;

2,4 THIAZOLIDINEDIONE DERIVATIVE; ANTIDIABETIC AGENT; LIGAND; PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA; ROSIGLITAZONE;

ADIPOCYTE; ANIMAL; ARTICLE; BINDING COMPETITION; BINDING SITE; CELL DIFFERENTIATION; CELL STRAIN 3T3; CHEMISTRY; DRUG DEVELOPMENT; DRUG EFFECT; DRUG POTENTIATION; GENE EXPRESSION REGULATION; GENETICS; HUMAN; KINETICS; METABOLISM; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR LIBRARY; MOUSE; PROTEIN BINDING; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

3T3-L1 CELLS; ADIPOCYTES; ANIMALS; BINDING SITES; BINDING, COMPETITIVE; CELL DIFFERENTIATION; DRUG DISCOVERY; GENE EXPRESSION REGULATION; HUMANS; HYPOGLYCEMIC AGENTS; KINETICS; LIGANDS; MICE; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PPAR GAMMA; PROTEIN BINDING; SMALL MOLECULE LIBRARIES; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; THIAZOLIDINEDIONES;

EID: 84876591844     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci3006148     Document Type: Article

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