Discovery of inhibitors of schistosoma mansoni hdac8 by combining homology modeling, virtual screening, and in vitro validation

Journal of Chemical Information and Modeling

Volumn 54, Issue 10, 2014, Pages 3005-3019

  Kannan, Srinivasaraghavan ^a   Melesina, Jelena ^a   Hauser, Alexander Thomas ^b   Chakrabarti, Alokta ^b   Heimburg, Tino ^a   Schmidtkunz, Karin ^b   Walter, Alexandra ^b,c   Marek, Martin ^d   Pierce, Raymond J ^e   Romier, Christophe ^d   Jung, Manfred ^b   Sippl, Wolfgang ^a  

^a MARTIN LUTHER UNIVERSITY HALLE WITTENBERG   (Germany)

^b UNIVERSITY OF FREIBURG   (Germany)

^c GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

^d UNIVERSITÉ DE STRASBOURG   (France)

^e UNIV LILLE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CRYSTAL STRUCTURE; MACHINERY; SULFUR COMPOUNDS;

HISTONE DEACETYLASES; HOMOLOGY MODELING; IN-VITRO TESTING; PHENOTYPIC CHANGES; POTENTIAL TARGETS; SCHISTOSOMA MANSONI; THIAZOLE DERIVATIVES; VIRTUAL SCREENING;

DIAGNOSIS;

HELMINTH PROTEIN; HISTONE DEACETYLASE; HISTONE DEACETYLASE INHIBITOR; HYDROXAMIC ACID; LIGAND; PROTEIN BINDING; SULFONAMIDE; THIAZOLE DERIVATIVE;

ANIMAL; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMISTRY; COMPUTER INTERFACE; DRUG DEVELOPMENT; ENZYMOLOGY; HIGH THROUGHPUT SCREENING; MOLECULAR DOCKING; SCHISTOSOMA MANSONI; STRUCTURAL HOMOLOGY; STRUCTURE ACTIVITY RELATION; X RAY CRYSTALLOGRAPHY;

ANIMALS; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DRUG DISCOVERY; HELMINTH PROTEINS; HIGH-THROUGHPUT SCREENING ASSAYS; HISTONE DEACETYLASE INHIBITORS; HISTONE DEACETYLASES; HYDROXAMIC ACIDS; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; SCHISTOSOMA MANSONI; STRUCTURAL HOMOLOGY, PROTEIN; STRUCTURE-ACTIVITY RELATIONSHIP; SULFONAMIDES; THIAZOLES; USER-COMPUTER INTERFACE;

EID: 84908251020     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci5004653     Document Type: Article

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