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Kim EA, Jung KC, Sohn UD, et al. Quantitative Structure Activity Relationship between Diazabicyclo[4.2.0]octanes Derivatives and Nicotinic Acetylcholine Receptor Agonists. Korean J Physiol Pharmacol. 2009;13(1):55-9doi: 10.4196/kjpp.2009.13.1.55.
Kim, E. A., Jung, K. C., Sohn, U. D., & Im, C. (2009). Quantitative Structure Activity Relationship between Diazabicyclo[4.2.0]octanes Derivatives and Nicotinic Acetylcholine Receptor Agonists. The Korean journal of physiology & pharmacology : official journal of the Korean Physiological Society and the Korean Society of Pharmacology, 13(1), 55-9. https://doi.org/10.4196/kjpp.2009.13.1.55
Kim, Eun Ae, et al. "Quantitative Structure Activity Relationship between Diazabicyclo[4.2.0]octanes Derivatives and Nicotinic Acetylcholine Receptor Agonists." The Korean journal of physiology & pharmacology : official journal of the Korean Physiological Society and the Korean Society of Pharmacology vol. 13,1 (2009): 55-9. doi: https://doi.org/10.4196/kjpp.2009.13.1.55
Kim EA, Jung KC, Sohn UD, Im C. Quantitative Structure Activity Relationship between Diazabicyclo[4.2.0]octanes Derivatives and Nicotinic Acetylcholine Receptor Agonists. Korean J Physiol Pharmacol. 2009 Feb;13(1):55-9. doi: 10.4196/kjpp.2009.13.1.55. Epub 2009 Feb 28. PMID: 19885027; PMCID: PMC2766720.
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Korean J Physiol Pharmacol. 2009 Feb;13(1):55-9. doi: 10.4196/kjpp.2009.13.1.55. Epub 2009 Feb 28.

Quantitative Structure Activity Relationship between Diazabicyclo[4.2.0]octanes Derivatives and Nicotinic Acetylcholine Receptor Agonists.

The Korean journal of physiology & pharmacology : official journal of the Korean Physiological Society and the Korean Society of Pharmacology

Eun Ae Kim, Kyoung Chul Jung, Uy Dong Sohn, Chaeuk Im

Affiliations

  1. College of Pharmacy, Chung-Ang University, Seoul 156-756, Korea.

PMID: 19885027 PMCID: PMC2766720 DOI: 10.4196/kjpp.2009.13.1.55

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.

Keywords: CoMFA; CoMSIA; Diazabicyclo[4.2.0]octanes; Nicotinic acetylcholine receptors (nAChRs)

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