Computational analysis of structure-based interactions and ligand properties can predict efflux effects on antibiotics

European Journal of Medicinal Chemistry

Volumn 52, Issue , 2012, Pages 98-110

  Sarkar, Aurijit ^a   Anderson, Kelcey C ^a   Kellogg, Glen E ^a  

^a VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

Author keywords

Lactam antibiotics; 3D QSAR; Docking and scoring; Efflux pumps; HINT; Hydropathic interactions

Indexed keywords

ADICILLIN; AMOXICILLIN; AMPICILLIN; AZLOCILLIN; AZTREONAM; BETA LACTAM ANTIBIOTIC; CARBENICILLIN; CEFALORIDINE; CEFALOTIN; CEFAMANDOLE; CEFAZOLIN; CEFEPIME; CEFMETAZOLE; CEFOPERAZONE; CEFOTAXIME; CEFOXITIN; CEFPIROME; CEFSULODIN; CEFTAZIDIME; CEFTRIAXONE; CEFUROXIME; CEPHALOSPORIN C; CLOXACILLIN; MEZLOCILLIN; NAFCILLIN; OXACILLIN; PENICILLIN G; PIPERACILLIN; SULBENICILLIN; UNINDEXED DRUG;

ANTIBIOTIC RESISTANCE; ARTICLE; BACTERIAL CELL; DRUG BINDING; DRUG PROTEIN BINDING; DRUG STRUCTURE; DRUG TRANSPORT; LIGAND BINDING; LIPID MEMBRANE; MATHEMATICAL MODEL; MINIMUM INHIBITORY CONCENTRATION; NONHUMAN; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ANTI-BACTERIAL AGENTS; BETA-LACTAMS; COMPUTATIONAL BIOLOGY; DRUG RESISTANCE, BACTERIAL; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; LIGANDS; MEMBRANE TRANSPORT PROTEINS; MICROBIAL SENSITIVITY TESTS; MODELS, MOLECULAR; PROTEIN BINDING; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REGRESSION ANALYSIS; THERMODYNAMICS;

EID: 84860350752     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2012.03.008     Document Type: Article

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