Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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CoMFA and CoMSIA on the Neuroblocking Activity of 1-(6-Chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine Analogues

  • Sung, Nack-Do (Division of Applied Biology & Chemistry, College of Agriculture and Life Sciences, Chungnam National University) ;
  • Jang, Seok-Chan (Division of Applied Biology & Chemistry, College of Agriculture and Life Sciences, Chungnam National University) ;
  • Choi, Kyoung-Seop (Division of Applied Biology & Chemistry, College of Agriculture and Life Sciences, Chungnam National University)
  • Published : 2006.11.20
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Abstract

3D-QSARs on the neuroblocking activities by 1-(6-chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine analogues as agonist at the nicotinic acetylcholine receptor (nAChR) were studied quantitatively using CoMFA and CoMSIA methodologies. The statistical results of CoMFA (A5: $r^2\;_{cv.}\;=\;0.707\;&\;r^2\;_{ncv.}$= 0.986) and CoMSIA model (A3: $r^2\;_{cv.}$ = 0.715 & $r^2\;_{ncv.}$ = 0.961) showed the best predictability and fitness for neuroblocking activity based on the cross-validated value and non-cross validated value. The steric and H-bond acceptor nature of a compound were essential for high activity. The study on 3D-QSARs between substrate molecules and their neuroblocking activities appears to be an useful approach for designing better neuroblocking drug development.

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