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Science in China Series C: Life Sciences

, Volume 50, Issue 6, pp 726–730 | Cite as

3D-QSAR analysis of a new type of acetylcholinesterase inhibitors

  • Liu AiLin 
  • Guang HongMei 
  • Zhu LiYa 
  • Du GuanHua 
  • Lee Simon M. Y. 
  • Wang YiTao 
Article

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.

Keywords

acetylcholinesterase (AChE) comparative molecular field analysis (CoMFA) phenyl pentenone derivatives 

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Copyright information

© Science in China Press 2007

Authors and Affiliations

  • Liu AiLin 
    • 1
    • 2
  • Guang HongMei 
    • 1
  • Zhu LiYa 
    • 1
  • Du GuanHua 
    • 1
  • Lee Simon M. Y. 
    • 2
  • Wang YiTao 
    • 2
  1. 1.Institute of Materia MedicaChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijingChina
  2. 2.Institute of Chinese Medical SciencesUniversity of MacauMacaoChina

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