Theoretical studies of Alzheimer's disease drug candidate 3-[(2,4-dimethoxy)benzylidene]-anabaseine (GTS-21) and its derivatives

Dong Qing Wei, Suzane Sirois, Qi Shi Du, Hugo R. Arias, Kuo Chen Chou

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Theoretical and molecular modeling studies have been conducted for understanding the details of how 3-[(2,4-dimethoxy)benzylidene]-anabaseine dihydrochloride (GTS-21) and its metabolism derivatives bind with the receptor of α7 nicotinic acetylcholine dimer. Good accordance with experimental results has been achieved. It was found that the van der Waals repulsion makes the dominant contribution to the binding energy. GTS-21 and its metabolites are apparently too large for the binding sites of the α7 dimer. To improve the effectiveness of the drug, a possible approach is to reduce its volume while maintaining the presence of the active groups. Our studies, in combination with experimental studies, will lead to a promising basis for practical drug design against Alzheimer's disease.

Original languageEnglish
Pages (from-to)1059-1064
Number of pages6
JournalBiochemical and Biophysical Research Communications
Issue number2
Publication statusPublished - 16 Dec 2005
Externally publishedYes



  • α7 Nicotinic acetylcholine receptor
  • Alzheimer's Disease
  • Docking
  • GTS-21
  • Molecular modeling
  • Structural bioinformatics

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