Toward Mycobacterium tuberculosis DXR inhibitor design: Homology modeling and molecular dynamics simulations

Journal of Computer-Aided Molecular Design

Volumn 21, Issue 9, 2007, Pages 511-522

  Singh, Nidhi ^a   Avery, Mitchell A ^a,b   McCurdy, Christopher R ^a,b  

^a UNIVERSITY OF MISSISSIPPI   (United States)

^b UNIVERSITY OF MISSISSIPPI   (United States)

Author keywords

1 Deoxy d xylulose 5 phosphate reductoisomerase; Drug design; Homology modeling; Molecular dynamics; Mycobacterium tuberculosis; Tuberculosis

Indexed keywords

BINDING SITES; CHEMOTHERAPY; COMPLEXATION; MOLECULAR DYNAMICS; PROTEINS; STRUCTURAL DESIGN; TUBES (COMPONENTS);

1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE; D-XYLULOSE 5-PHOSPHATE; DRUG DESIGN; DYNAMICS SIMULATION; HOMOLOGY MODELING; INHIBITOR DESIGN; MYCOBACTERIUM TUBERCULOSIS; POTENTIAL TARGETS; REDUCTOISOMERASE; TUBERCULOSIS;

LIGANDS;

1 DEOXY DEXTRO XYLULOSE 5 PHOSPHATE REDUCTOISOMERASE; 1 DEOXY DEXTRO XYLULOSE 5 PHOSPHATE REDUCTOISOMERASE INHIBITOR; BACTERIAL ENZYME; TUBERCULOSTATIC AGENT; UNCLASSIFIED DRUG;

ARTICLE; BINDING SITE; COMPLEX FORMATION; COMPUTER AIDED DESIGN; CRYSTAL STRUCTURE; DRUG DESIGN; ENZYME BINDING; ENZYME INHIBITION; ENZYME INHIBITOR COMPLEX; LIGAND BINDING; MOLECULAR DYNAMICS; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; NUCLEOTIDE SEQUENCE; PRIORITY JOURNAL; PROTEIN DATABASE; PROTEIN FUNCTION; PROTEIN STRUCTURE; PROTEIN TARGETING;

EID: 35748970471     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-007-9132-0     Document Type: Article

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