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3D-QSAR analysis of a new type of acetylcholinesterase inhibitors
Liu A.1,2; Guang H.1; Zhu L.1; Du G.1; Lee S.M.Y.2; Wang Y.2
2007
Source PublicationScience in China, Series C: Life Sciences
Volume50Issue:6Pages:726
Abstract

Acetylcholinesterase (AChE) inhibitors are an important class of medicinal agents used for the treatment of Alzheimer's disease. A screening model of AChE inhibitor was used to evaluate the inhibition of a series of phenyl pentenone derivatives. The assay result showed that some compounds displayed higher inhibitory effects. In order to study the relationship between the bioactivities and the structures, 26 compounds with phenyl pentenone scaffold were analyzed. A 3D-QSAR model was constructed using the method of comparative molecular field analysis (CoMFA). The results of cross-validated R2cv=0.629, non-cross-validated R2=0.972, SE=0.331, and F=72.41 indicate that the 3D-model possesses an ability to predict the activities of new inhibitors, and the CoMFA model would be useful for the future design of new AChE inhibitors. © 2007 Science in China Press.

KeywordAcetylcholinesterase (Ache) Comparative Molecular Field Analysis (Comfa) Phenyl Pentenone Derivatives
DOI10.1007/s11427-007-0094-1
URLView the original
Language英语
The Source to ArticleScopus
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Cited Times [WOS]:12   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Affiliation1.Institute of Materia Medica, Chinese Academy of Medical Sciences, Peking Union Medical College, Beijing 100050, China
2.Institute of Chinese Medical Sciences, University of Macau, Av. Padre Tomas Pereira, S. J. Taipa, Macau
First Author AffilicationInstitute of Chinese Medical Sciences
Recommended Citation
GB/T 7714
Liu A.,Guang H.,Zhu L.,et al. 3D-QSAR analysis of a new type of acetylcholinesterase inhibitors[J]. Science in China, Series C: Life Sciences,2007,50(6):726.
APA Liu A.,Guang H.,Zhu L.,Du G.,Lee S.M.Y.,&Wang Y..(2007).3D-QSAR analysis of a new type of acetylcholinesterase inhibitors.Science in China, Series C: Life Sciences,50(6),726.
MLA Liu A.,et al."3D-QSAR analysis of a new type of acetylcholinesterase inhibitors".Science in China, Series C: Life Sciences 50.6(2007):726.
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