Force field design and molecular dynamics simulations of the carbapenem- and cephamycin-resistant dinuclear zinc metallo-β-lactamase from Bacteroides fragilis and its complex with a biphenyl tetrasole inhibitor

Journal of Medicinal Chemistry

Volumn 48, Issue 5, 2005, Pages 1630-1637

  Park, Hwangseo ^a   Merz Jr , Kenneth M ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

2 BUTYL 6 HYDROXY 3 [2' (1H TETRAZOL 5 YL)BIPHENYL 4 YLMETHYL] 3H QUINAZOLIN 4 ONE; BETA LACTAMASE; BIPHENYL TETRAZOLE INHIBITOR; CARBAPENEM; CARBONYL DERIVATIVE; CEPHAMYCIN; ENZYME INHIBITOR; L 159061; LYSINE; METALLO BETA LACTAMASE ZINC; UNCLASSIFIED DRUG; ZINC ION;

ANTIBIOTIC RESISTANCE; ARTICLE; BACTEROIDES FRAGILIS; CATALYSIS; DRUG DESIGN; DRUG STRUCTURE; ENZYME ACTIVITY; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR DYNAMICS; NONHUMAN; SIMULATION; STRUCTURE ANALYSIS;

ANTI-BACTERIAL AGENTS; APOENZYMES; BACTEROIDES FRAGILIS; BETA-LACTAMASES; BINDING SITES; CARBAPENEMS; CEPHAMYCINS; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; DRUG RESISTANCE, MULTIPLE, BACTERIAL; MODELS, MOLECULAR; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUINAZOLINES; TETRAZOLES; ZINC;

EID: 14944385165     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm0491290     Document Type: Article

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