Title : In silico pharmacophore modeling on known pyridinium oxime reactivators of cyclosarin (GF) inhibited AChE to Aid discovery of potential, more efficacious novel non-oxime reactivators.

Pub. Date : 2013 Sep

PMID : 23789829






3 Functional Relationships(s)
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1 In silico pharmacophore modeling on known pyridinium oxime reactivators of cyclosarin (GF) inhibited AChE to Aid discovery of potential, more efficacious novel non-oxime reactivators. Oximes acetylcholinesterase (Cartwright blood group) Homo sapiens
2 The model was generated from published experimental percentage reactivation data on oximes as changes of AChE/BuChE activities in the whole blood after cyclosarin intoxication and administration. Oximes acetylcholinesterase (Cartwright blood group) Homo sapiens
3 Furthermore, from virtual screening of two commercial databases, Maybridge and ChemNavigator using map-fitting of the model led us to identify two new non-oxime compounds showing reactivation efficacy within 10-fold range of 2-PAM for DFP-inhibited AChE. Oximes acetylcholinesterase (Cartwright blood group) Homo sapiens