title: Quantitative Structure Activity Relationship between Diazabicyclo[4.2.0]octanes Derivatives and Nicotinic Acetylcholine Receptor Agonists.
abstract: Three dimensional quantitative structure activity relationship between diazabicyclo[4.2.0]octanes and nicotinic acetylcholine receptor (halpha4beta2 and halpha3beta4) agonists was studied using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). From 11 CoMFA and CoMSIA models, CoMSIA with steric and electrostatic fields gave the best predictive models (q(2)=0.926 and 0.945, r(2) (ncv)=0.983 and 0.988). This study can be used to develop potent halpha4beta2 receptor agonists with low activity on halpha3beta4 subtype.
authors.affiliation: College of Pharmacy, Chung-Ang University, Seoul 156-756, Korea.
authors.forename: Eun Ae
authors.initials: EA
authors.lastname: Kim
authors.forename: Kyoung Chul
authors.initials: KC
authors.lastname: Jung
authors.forename: Uy Dong
authors.initials: UD
authors.lastname: Sohn
authors.forename: Chaeuk
authors.initials: C
authors.lastname: Im