Discovery of staphylococcus aureus sortase a inhibitors using virtual screening and the relaxed complex scheme

Chemical Biology and Drug Design

Volumn 82, Issue 4, 2013, Pages 418-428

  Chan, Albert H ^a   Wereszczynski, Jeff ^b   Amer, Brendan R ^a   Yi, Sung Wook ^a   Jung, Michael E ^a   Mccammon, J Andrew ^b   Clubb, Robert T ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Docking; Drug discovery; Gram positive; Methicillin resistant Staphylococcus aureus; Molecular dynamics; Relaxed complex scheme; Sortase; Sortase A; Staphylococcus aureus; Transpeptidation; Virtual screening

Indexed keywords

[2 (2,3 DIHYDRO 1H PERIMIDIN 2 YL)PHENOXY]ACETIC ACID; ACYLTRANSFERASE INHIBITOR; SORTASE; SORTASE A INHIBITOR; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; DRUG SCREENING; HYDROGEN BOND; IC 50; MOLECULAR DOCKING; MOLECULAR DYNAMICS; NONHUMAN; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN CONFORMATION; PROTON TRANSPORT; STAPHYLOCOCCUS AUREUS; STRUCTURE ACTIVITY RELATION;

DOCKING; DRUG DISCOVERY; GRAM-POSITIVE; METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS; MOLECULAR DYNAMICS; RELAXED COMPLEX SCHEME; SORTASE; SORTASE A; STAPHYLOCOCCUS AUREUS; TRANSPEPTIDATION; VIRTUAL SCREENING;

AMINOACYLTRANSFERASES; BACTERIAL PROTEINS; CYSTEINE ENDOPEPTIDASES; MOLECULAR DYNAMICS SIMULATION; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; STAPHYLOCOCCUS AUREUS;

EID: 84884799730     PISSN: 17470277     EISSN: 17470285     Source Type: Journal    
DOI: 10.1111/cbdd.12167     Document Type: Article

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