Binding of the tautomeric forms of isoniazid-NAD adducts to the active site of the Mycobacterium tuberculosis enoyl-ACP reductase (InhA): A theoretical approach

Journal of Molecular Graphics and Modelling

Volumn 27, Issue 4, 2008, Pages 536-545

  Stigliani, Jean Luc ^a   Arnaud, Philippe ^a   Delaine, Tamara ^a   Bernardes Génisson, Vania ^a   Meunier, Bernard ^a   Bernadou, Jean ^a  

^a CNRS   (France)

Author keywords

Computer chemistry; InhA inhibitors; Isoniazid; Tautomerism; Tuberculosis

Indexed keywords

ACIDS; ATOMS; BINDING SITES; BIOCHEMICAL ENGINEERING; BIOCHEMISTRY; CARBON NANOTUBES; CLUSTERING ALGORITHMS; CONFORMATIONS; DRUG INTERACTIONS; ENZYME ACTIVITY; FATTY ACIDS; FLOW INTERACTIONS; FORECASTING; HYDRAZINE; ISOMERS; LIGANDS; MACHINE DESIGN; NUCLEAR ENERGY; POTENTIAL ENERGY; SOFTWARE PACKAGES;

COMPUTER CHEMISTRY; INHA INHIBITORS; ISONIAZID; TAUTOMERISM; TUBERCULOSIS;

BINDING ENERGY;

ADENINE NUCLEOTIDE TRANSLOCASE; DIHYDROPYRIDINE DERIVATIVE; ENOYL ACYL CARRIER PROTEIN REDUCTASE (INHA); ISONIAZID; NICOTINAMIDE ADENINE DINUCLEOTIDE; NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; CONFORMATION; DRUG DESIGN; DRUG EFFECT; DRUG MECHANISM; DRUG STRUCTURE; HOST RESISTANCE; METHODOLOGY; MOLECULAR MECHANICS; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; PRIORITY JOURNAL; PROTEIN INTERACTION; QUANTUM MECHANICS; X RAY CRYSTALLOGRAPHY;

CATALYTIC DOMAIN; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ENOYL-(ACYL-CARRIER-PROTEIN) REDUCTASE (NADH); ISOMERISM; ISONIAZID; MODELS, MOLECULAR; MYCOBACTERIUM TUBERCULOSIS; NAD; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY;

MYCOBACTERIUM TUBERCULOSIS;

EID: 55949093998     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2008.09.006     Document Type: Article

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