Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (03): 359-364.doi: 10.3866/PKU.WHXB20060321

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Pharmacophore Model Construction of γ-secretase Inhibitor

YAN Hao; JIANG Feng-Chao   

  1. School of Pharmacy, Tongji Medical College of Huazhong Science & Techology University, Wuhan 430030, P. R. China
  • Received:2005-08-09 Revised:2005-10-07 Published:2006-03-10
  • Contact: JIANG Feng-Chao

Abstract: The pharmacophore model of γ-secretase inhibitors was established by the Catalyst software with the training set of Benzodiazepine-based γ-secretase inhibitors. Based on the action mechanism and the known structure-activity relationship, a fitting pharmacophore model (RMS=0.366343, Correl=0.95535, Weight=1.17389, Config=18.8671) including two hydrogen-bonding acceptors, an aliphatic hydrophobic core and an aromatic ring center, was confirmed. This pharmacophore model will contribute to the design and synthesis of new-type γ-secretase inhibitors.

Key words: Alzheimer′s disease, Computer-aided drug design, γ-secretase inhibitor, Pharmaophore