Insight through molecular mechanics Poisson-Boltzmann surface area calculations into the binding affinity of triclosan and three analogues for FabI, the E. coli enoyl reductase

Journal of Medicinal Chemistry

Volumn 49, Issue 15, 2006, Pages 4574-4580

  Rafi, Salma B ^a   Cui, Guanglei ^a   Song, Kun ^a   Cheng, Xiaolin ^a   Tonge, Peter J ^a   Simmerling, Carlos ^a,b  

^a STONY BROOK UNIVERSITY   (United States)

^b BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BACTERIAL ENZYME; DRUG ANALOG; ESCHERICHIA COLI PROTEIN; OXIDOREDUCTASE; PROTEIN FABI; TRICLOSAN; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BINDING ASSAY; CALCULATION; DRUG BINDING; DRUG PROTEIN BINDING; DRUG STRUCTURE; DRUG TARGETING; ENERGY; ENZYME BINDING; ENZYME INHIBITION; ESCHERICHIA COLI; LIGAND BINDING; MATHEMATICAL ANALYSIS; MOLECULAR MECHANICS; MOLECULAR MECHANICS POISSON BOLTZMANN SURFACE AREA METHOD; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; STAPHYLOCOCCUS AUREUS;

BINDING SITES; ENOYL-(ACYL-CARRIER-PROTEIN) REDUCTASE (NADH); ESCHERICHIA COLI PROTEINS; HYDROGEN BONDING; MODELS, MOLECULAR; NAD; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; TRICLOSAN;

EID: 33746686285     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm060222t     Document Type: Article

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