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dc.contributor.author
Wei, Dong Qing
dc.contributor.author
Sirois, Suzane
dc.contributor.author
Du, Qi Shi
dc.contributor.author
Arias, Hugo Rubén
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dc.contributor.author
Chou, Kuo-Chen
dc.date.available
2020-01-20T23:53:24Z
dc.date.issued
2005-12
dc.identifier.citation
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
dc.identifier.issn
0006-291X
dc.identifier.uri
http://hdl.handle.net/11336/95360
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Academic Press Inc Elsevier Science
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Α7 NICOTINIC ACETYLCHOLINE RECEPTOR
dc.subject
ALZHEIMER'S DISEASE
dc.subject
DOCKING
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GTS-21
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MOLECULAR MODELING
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STRUCTURAL BIOINFORMATICS
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Otras Ciencias de la Computación e Información
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dc.subject.classification
Ciencias de la Computación e Información
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Theoretical studies of Alzheimer's disease drug candidate 3-[(2,4-dimethoxy)benzylidene]-anabaseine (GTS-21) and its derivatives
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-12-18T13:56:10Z
dc.journal.volume
338
dc.journal.number
2
dc.journal.pagination
1059-1064
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Wei, Dong Qing. Concordia University; Canadá. Tianjin Normal University; China. Gordon Life Science Institute; Estados Unidos
dc.description.fil
Fil: Sirois, Suzane. Université du Québec a Montreal; Canadá. Gordon Life Science Institute; Estados Unidos
dc.description.fil
Fil: Du, Qi Shi. Gordon Life Science Institute; Estados Unidos. Tianjin Normal University; China
dc.description.fil
Fil: Arias, Hugo Rubén. Western University of Health Sciences; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Matemática Bahía Blanca. Universidad Nacional del Sur. Departamento de Matemática. Instituto de Matemática Bahía Blanca; Argentina
dc.description.fil
Fil: Chou, Kuo-Chen. Tianjin Normal University; China. Gordon Life Science Institute; Estados Unidos
dc.journal.title
Biochemical and Biophysical Research Communications
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.bbrc.2005.10.047
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0006291X05023004
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