Insights into the structure of urea-like compounds as inhibitors of the juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta: Analysis of the binding modes and structure-activity relationships of the inhibitors by docking and CoMFA calculations

Chemosphere

Volumn 82, Issue 11, 2011, Pages 1604-1613

  Garriga, Miguel ^a   Caballero, Julio ^a  

^a UNIVERSIDAD DE TALCA   (Chile)

Author keywords

Docking; Juvenile hormone epoxide hydrolase inhibitors; QSAR alignment; Quantitative structure activity relationship

Indexed keywords

BINDING ENERGY; CRYSTAL ORIENTATION; DOCKING; HORMONES; HYDROLASES; METABOLISM; PLANTS (BOTANY); STRUCTURES (BUILT OBJECTS); TOBACCO; UREA;

COMPARATIVE MOLECULAR FIELD ANALYSIS; EPOXIDE HYDROLASES; INHIBITOR CONCENTRATION; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP METHODS; STRUCTURAL CHARACTERISTICS; STRUCTURE ACTIVITY RELATIONSHIPS; X RAY CRYSTAL STRUCTURES;

COMPUTATIONAL CHEMISTRY;

DOCKING PROTEIN; EPOXIDE HYDROLASE; HYDROLASE INHIBITOR; JUVENILE HORMONE;

DATA SET; ENZYME ACTIVITY; HORMONE; INHIBITOR; JUVENILE; MOLECULAR ANALYSIS; MOTH; NUMERICAL MODEL; QUANTITATIVE ANALYSIS; TOBACCO; UREA; X-RAY;

ANIMAL CELL; ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; CRYSTAL STRUCTURE; ENZYME ACTIVITY; ENZYME BINDING; HORMONE STRUCTURE; IC 50; MANDUCA SEXTA; MOLECULAR DOCKING; NONHUMAN; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SIMULATION; STRUCTURE ACTIVITY RELATION;

MANDUCA SEXTA;

EID: 79951722953     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2010.11.048     Document Type: Article

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