Computer-aided lead optimization: Improved small-molecule inhibitor of the zinc endopeptidase of botulinum neurotoxin serotype A

PLoS ONE

Volumn 2, Issue 8, 2007, Pages

  Tang, Jing ^a   Park, Jewn Giew ^a   Millard, Charles B ^b   Schmidt, James J ^c   Pang, Yuan Ping ^a  

^a MAYO CLINIC   (United States)

^b WALTER REED ARMY INSTITUTE OF RESEARCH   (United States)

^c UNITED STATES ARMY MEDICAL RESEARCH INSTITUTE OF INFECTIOUS DISEASES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

2 [5 [1 (4 AMINOBUTYL) 2 PHENYL 1H INDOLE 6 CARBONYL] 2 (3 HYDROXYPHENYL)THIOPEN 3 YL] N HYDROXYACETAMIDE TRIFLUOROACETIC ACID SODIUM; BOTULINUM TOXIN A; HYDROXYL GROUP; METHYL 2 [2 BROMO 5 (4 IODO 3 NITROBENZOYL)THIOPHEN 3 YL]ACETATE; METHYL 2 [2 BROMO 5 [1 [4 (1,3 DIOXOISOINDOLIN 2 YL)BUTYL] 2 PHENYL 1H INDOLE 6 CARBONYL]THIOPHENE 3 YL]ACETATE; METHYL 2 [2 BROMO 5 [3 NITRO 4 (PHENYLETHYNYL)BEZOYL]THIOPHEN 3 YL]ACETATE; METHYL 2 [5 [1 [4 (1,3 DIOXOISOINDOLIN 2 YL)BUTYL] 2 PHENYL 1H INDOLE 6 CARBONYL] 2 (3 HYDROXYPHENYL)THIOPHEN 3 YL]ACETATE; METHYL [2 BROMO 5 (2 PHENYL 1H INDOLE 6 CARBONYL)THIOPHEN 3 YL]ACETATE; PROTEINASE INHIBITOR; UNCLASSIFIED DRUG; ZINC PROTEINASE INHIBITOR;

ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; COMPUTER AIDED DESIGN; DRUG POTENCY; DRUG STRUCTURE; DRUG SYNTHESIS; ENZYME INHIBITION; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; PROTON NUCLEAR MAGNETIC RESONANCE; SIMULATION;

ANIMALS; BOTULINUM TOXINS, TYPE A; CARRIER PROTEINS; CATALYTIC DOMAIN; COMPUTER SIMULATION; DRUG DESIGN; ENDOPEPTIDASES; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEASE INHIBITORS;

EID: 40749134545     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0000761     Document Type: Article

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