Identification of human IKK-2 inhibitors of natural origin (Part I): Modeling of the IKK-2 kinase domain, virtual screening and activity assays

PLoS ONE

Volumn 6, Issue 2, 2011, Pages

  Sala, Esther ^a   Guasch, Laura ^a   Iwaszkiewicz, Justyna ^c   Mulero, Miquel ^a   Salvadó, Maria Josepa ^a   Pinent, Montserrat ^a   Zoete, Vincent ^c   Grosdidier, Aurélien ^c   Garcia Vallvé, Santiago ^a,b   Michielin, Olivier ^c   Pujadas, Gerard ^a,b  

^a UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^b Centre Tecnològic de Nutrició I Salut   (Spain)

^c SWISS INSTITUTE OF BIOINFORMATICS   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ADENOSINE TRIPHOSPHATE; INHIBITOR NUCLEAR FACTOR KAPPA B KINASE 2; INHIBITOR NUCLEAR FACTOR KAPPA B KINASE 2 INHIBITOR; NATURAL PRODUCT; PROTEIN SERINE THREONINE KINASE; PROTEIN SERINE THREONINE KINASE INHIBITOR; UNCLASSIFIED DRUG; BIOLOGICAL PRODUCT; ENZYME INHIBITOR; I KAPPA B KINASE;

ARTICLE; CONTROLLED STUDY; DRUG SCREENING; DRUG STRUCTURE; ENZYME ACTIVITY; ENZYME ANALYSIS; ENZYME INHIBITION; HUMAN; IC 50; MOLECULAR INTERACTION; NUCLEOTIDE SEQUENCE; PHARMACOPHORE; PROTEIN DOMAIN; RELIABILITY; VIRTUAL REALITY; AMINO ACID SEQUENCE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER INTERFACE; DRUG ANTAGONISM; ENZYME ACTIVE SITE; ENZYME ASSAY; EVALUATION; HIGH THROUGHPUT SCREENING; ISOLATION AND PURIFICATION; LIBRARY; METABOLISM; METHODOLOGY; MOLECULAR GENETICS; PHYSIOLOGY; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; REPRODUCIBILITY; SEQUENCE HOMOLOGY; VALIDATION STUDY;

AMINO ACID SEQUENCE; BIOLOGICAL PRODUCTS; CATALYTIC DOMAIN; COMPUTATIONAL BIOLOGY; ENZYME ASSAYS; ENZYME INHIBITORS; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; I-KAPPA B KINASE; LIBRARIES, DIGITAL; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; REPRODUCIBILITY OF RESULTS; SEQUENCE HOMOLOGY; USER-COMPUTER INTERFACE;

EID: 79952080208     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0016903     Document Type: Article

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