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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 27, Number 11
BKCSDE 27(11)
November 20, 2006 

CoMFA and CoMSIA on the Neuroblocking Activity of 1-(6-Chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine Analogues
Nack-Do Sung*, Seok-Chan Jang, Kyoung-Seop Choi
Imidacloprid analogues, Neuroblocking activity, CoMFA, CoMSIA analysis
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: r2cv. = 0.707 & r2ncv. = 0.986) and CoMSIA model (A3: r2cv. = 0.715 & r2ncv. = 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.
1741 - 1746
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