Discovery of non-oxime reactivators using an in silico pharmacophore model of oxime reactivators of OP-inhibited acetylcholinesterase

European Journal of Medicinal Chemistry

Volumn 49, Issue , 2012, Pages 229-238

  Bhattacharjee, Apurba K ^a   Marek, Elizabeth ^a   Le, Ha Thu ^a   Gordon, Richard K ^a  

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

Author keywords

DFP inhibited AChE; In silico pharmacophore model; Non oxime reactivators; Virtual screening

Indexed keywords

2 [4 [5 CHLORO 6 METHYL 2 (2 PYRIDYL)PYRIMIDIN 4 YL]PIPERAZIN]ETHAN 1 OL; ACETYLCHOLINESTERASE; CHOLINESTERASE REACTIVATOR; N (2 BROMO 4 FLUOROPHENYL) 4 (5 NITROPYRIDIN 2 YL) 1,4 DIAZEPANE 1 CARBOTHIOAMIDE; N (2 FURYLMETHYL) N' [2 [[4 (TRIFLUOROMETHYL)PYRIMIDIN 2 YL]AMINO]ETHYL]THIOUREA; N N' [3 BROMO 4 [(2 CHLOROBENZYL)OXY] 5 METHOXY BENZYLIDENE]QUINOLINE 3 CARBOHYDRAZIDE; N1 PHENYL 4 [2 NITRO 4 (TRIFLUOROMETHYL)PHENYL] 1,4 DIAZEPANE 1 CARBOTHIOAMIDE; OXIME DERIVATIVE; OXIME REACTIVATOR; PHENYLALANINE; PRALIDOXIME; TYROSINE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BLOOD BRAIN BARRIER; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG EFFICACY; DRUG PENETRATION; DRUG POTENCY; ENZYME INHIBITION; ENZYME REACTIVATION; HYDROGEN BOND; IN SILICO PHARMACOPHORE MODEL; IN VITRO STUDY; LD 50; NONBIOLOGICAL MODEL; NONHUMAN; PHARMACOPHORE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RAT;

ACETYLCHOLINESTERASE; ANIMALS; BLOOD-BRAIN BARRIER; CHEMICAL WARFARE AGENTS; CHOLINESTERASE INHIBITORS; CHOLINESTERASE REACTIVATORS; DATABASES, FACTUAL; DRUG DISCOVERY; ISOFLUROPHATE; MODELS, MOLECULAR; OXIMES; RATS;

EID: 84857238953     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2012.01.016     Document Type: Article

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