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

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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.

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Authors and Affiliations

  1. Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing, 100050, China

    Liu AiLin, Guang HongMei, Zhu LiYa & Du GuanHua

  2. Institute of Chinese Medical Sciences, University of Macau, Av. Padre Tomas Pereira, S. J. Taipa, Macao, China

    Liu AiLin, Lee Simon M. Y. & Wang YiTao

Authors
  1. Liu AiLin
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  2. Guang HongMei
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  3. Zhu LiYa
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  4. Du GuanHua
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  5. Lee Simon M. Y.
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  6. Wang YiTao
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Corresponding author

Correspondence to Du GuanHua.

Additional information

Supported by the Platform Program of National Scientific and Technological Foundation (Nos. 2003DIB1J085 and 2004DKA20240)

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Liu, A., Guang, H., Zhu, L. et al. 3D-QSAR analysis of a new type of acetylcholinesterase inhibitors. SCI CHINA SER C 50, 726–730 (2007). https://doi.org/10.1007/s11427-007-0094-1

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  • DOI: https://doi.org/10.1007/s11427-007-0094-1

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