info:eu-repo/semantics/article
Theoretical studies of Alzheimer's disease drug candidate 3-[(2,4-dimethoxy)benzylidene]-anabaseine (GTS-21) and its derivatives
Fecha
2005-12Registro en:
Wei, Dong Qing; Sirois, Suzane; Du, Qi Shi; Arias, Hugo Rubén; Chou, Kuo-Chen; Theoretical studies of Alzheimer's disease drug candidate 3-[(2,4-dimethoxy)benzylidene]-anabaseine (GTS-21) and its derivatives; Academic Press Inc Elsevier Science; Biochemical and Biophysical Research Communications; 338; 2; 12-2005; 1059-1064
0006-291X
CONICET Digital
CONICET
Autor
Wei, Dong Qing
Sirois, Suzane
Du, Qi Shi
Arias, Hugo Rubén
Chou, Kuo-Chen
Resumen
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.