Identification of M. tuberculosis thioredoxin reductase inhibitors based on high-throughput docking using constraints

Journal of Medicinal Chemistry

Volumn 56, Issue 12, 2013, Pages 4849-4859

  Koch, Oliver ^a,b,h   Jäger, Timo ^b,c   Heller, Kristin ^b   Khandavalli, Purushothama Chary ^b   Pretzel, Jette ^d   Becker, Katja ^d   Flohé, Leopold ^e   Selzer, Paul M ^a,f,g  

^a Intervet Innovation GmbH   (Germany)

^b Molisa GmbH   (Germany)

^c HELMHOLTZ CENTRE FOR INFECTION RESEARCH   (Germany)

^d JUSTUS LIEBIG UNIVERSITY   (Germany)

^e OTTO VON GUERICKE UNIVERSITY   (Germany)

^f UNIVERSITY OF TÜBINGEN   (Germany)

^g UNIVERSITY OF GLASGOW   (United Kingdom)

^h TU DORTMUND UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DOCKING PROTEIN; ENZYME INHIBITOR; HYDROPEROXIDE; OXIDOREDUCTASE INHIBITOR; RIBONUCLEOTIDE; THIOREDOXIN REDUCTASE INHIBITOR; TUBERCULOSTATIC AGENT; UNCLASSIFIED DRUG;

ANTIBACTERIAL ACTIVITY; ARTICLE; BINDING SITE; CONTROLLED STUDY; DRUG PROTEIN BINDING; DRUG SELECTIVITY; DRUG STRUCTURE; DRUG TARGETING; ENZYME ASSAY; ENZYME INHIBITION; ENZYME STRUCTURE; HIGH THROUGHPUT SCREENING; IC 50; METABOLISM; MOLECULAR DOCKING; MYCOBACTERIUM TUBERCULOSIS; PROTEIN DOMAIN; PROTEIN INTERACTION; PROTEIN PROTEIN INTERACTION; SURVIVAL;

DRUG EVALUATION, PRECLINICAL; ENZYME INHIBITORS; ESCHERICHIA COLI; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; MOLECULAR DOCKING SIMULATION; MYCOBACTERIUM TUBERCULOSIS; PROTEIN CONFORMATION; SMALL MOLECULE LIBRARIES; THIOREDOXIN-DISULFIDE REDUCTASE;

EID: 84879582151     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/jm3015734     Document Type: Article

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