Potent new small-molecule inhibitor of botulinum neurotoxin serotype A endopeptidase developed by synthesis-based computer-aided molecular design

PLoS ONE

Volumn 4, Issue 11, 2009, Pages

  Pang, Yuan Ping ^a   Vummenthala, Anuradha ^a   Mishra, Rajesh K ^a   Park, Jewn Giew ^a   Wang, Shaohua ^a   Davis, Jon ^b,c   Millard, Charles B ^b,d   Schmidt, James J ^c  

^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)

^d U S ARMY MEDICAL RESEARCH AND MATERIEL COMMAND   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOTULINUM TOXIN A ENDOPEPTIDASE INHIBITOR; N,N BIS(10 AMINODECYL) 5 (3,3 DIPHENYLPROPYL) 4 (3 HYDROXYAMINO) 3 OXOPROPYL)THIOPHENE 2 CARBOXAMIDE; N,N BIS(10 AMINODECYL) 5 (3,3 DIPHENYLPROPYL) 4 [2 (HYDROXYAMINO) 2 OXOETHYL]THIOPHENE 2 CARBOXAMIDE; N,N BIS(6 AMINOHEXYL) 1 BENZYL 5 [3 (HYDROXY 3,3 DIPHENYLPROPYL) 4 (3 HYDROXYAMINO) 3 OXOPROPYL)] 1H PYRROLE 2 CARBOXAMIDE; N,N BIS(7 AMINOHEPTYL) 1 BENZYL 5 [3 (HYDROXY 3,3 DIPHENYLPROPYL) 4 (3 HYDROXYAMINO) 3 OXOPROPYL)] 1H PYRROLE 2 CARBOXAMIDE; N,N BIS(7 AMINOHEPTYL) 5 (3 HYDROXY 3,3 DIPHENYLPROPYL) 4 [3 (HYDROXYAMINO) 3 OXOPROPYL] 1 METHYL 1H PYRROLE 2 CARBOXAMIDE; PROTEINASE INHIBITOR; UNCLASSIFIED DRUG; BOTULINUM TOXIN A; PROTEINASE;

ARTICLE; BINDING AFFINITY; COMPUTER AIDED DESIGN; COMPUTER SIMULATION; CONTROLLED STUDY; DRUG CONFORMATION; DRUG DESIGN; DRUG POTENCY; DRUG SELECTIVITY; DRUG STRUCTURE; DRUG SYNTHESIS; DRUG TARGETING; ENZYME ACTIVE SITE; ENZYME INHIBITION; IN VITRO STUDY; MOLECULAR DYNAMICS; MOLECULAR MODEL; STRUCTURE ACTIVITY RELATION; BIOLOGY; BOTULISM; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; HUMAN; IC 50; KINETICS; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

BOTULINUM TOXIN TYPE A; BOTULISM; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; DRUG DESIGN; ENDOPEPTIDASES; HUMANS; INHIBITORY CONCENTRATION 50; KINETICS; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 70450179895     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0007730     Document Type: Article

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