Discovery of new inhibitors of mycobacterium tuberculosis InhA enzyme using virtual screening and a 3D-pharmacophore-based approach

Journal of Chemical Information and Modeling

Volumn 53, Issue 9, 2013, Pages 2390-2401

  Pauli, Ivani ^a,b,d   Dos Santos, Ricardo N ^d   Rostirolla, Diana C ^a   Martinelli, Leonardo K ^a,b   Ducati, Rodrigo G ^a   Timmers, Luís F S M ^a,b   Basso, Luiz A ^a,b   Santos, Diógenes S ^a,b   Guido, Rafael V C ^d   Andricopulo, Adriano D ^d   Norberto De Souza, Osmar ^a,b,c  

^a PONTIFICAL CATHOLIC UNIVERSITY OF RIO GRANDE DO SUL   (Brazil)

^b Programa de Pós Graduação em Biologia Celular e Molecular PPGBCM   (Brazil)

^c Programa de Pós Graduação em Cieîncia da Computação PPGCC   (Brazil)

^d UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; DIGITAL LIBRARIES; ENZYMES; MOLECULES; PHARMACODYNAMICS; SUBSTRATES; VIRTUAL REALITY;

BIOLOGICAL TARGETS; IN-VITRO ANALYSIS; INHIBITORY ACTIVITY; MYCOBACTERIUM TUBERCULOSIS; PHARMACOPHORE MODELING; SUBSTRATE BINDING; UNCOMPETITIVE INHIBITIONS; VIRTUAL LIGAND SCREENING;

LIGANDS;

BACTERIAL PROTEIN; ENZYME INHIBITOR; INHA PROTEIN, MYCOBACTERIUM; LIGAND; OXIDOREDUCTASE;

ARTICLE; CHEMISTRY; COMPUTER INTERFACE; DRUG ANTAGONISM; DRUG SCREENING; ENZYMOLOGY; METABOLISM; MOLECULAR DOCKING; MYCOBACTERIUM TUBERCULOSIS; PROTEIN CONFORMATION; ANTAGONISTS AND INHIBITORS;

BACTERIAL PROTEINS; DRUG EVALUATION, PRECLINICAL; ENZYME INHIBITORS; LIGANDS; MOLECULAR DOCKING SIMULATION; MYCOBACTERIUM TUBERCULOSIS; OXIDOREDUCTASES; PROTEIN CONFORMATION; USER-COMPUTER INTERFACE;

EID: 84884567429     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400202t     Document Type: Article

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