QSAR analysis on tacrine-related acetylcholinesterase inhibitors

Autores
Wong, Kai Y.; Mercader, Andrew Gustavo; Saavedra Reyes, Laura Marcela; Honarparvar, Bahareh; Romanelli, Gustavo Pablo; Duchowicz, Pablo Román
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The evaluation of the clinical effects of Tacrine has shown efficacy in delaying the deterioration of the symptoms of Alzheimer's disease, while confirming the adverse events consisting mainly in the elevated liver transaminase levels. The study of tacrine analogs presents a continuous interest, and for this reason we establish Quantitative Structure-Activity Relationships on their Acetylcholinesterase inhibitory activity. Ten groups of new developed Tacrine-related inhibitors are explored, which have been experimentally measured in different biochemical conditions and AChE sources. The number of included descriptors in the structure-activity relationship is characterized by 'Rule of Thumb'. The 1502 applied molecular descriptors could provide the best linear models for the selected Alzheimer's data base and the best QSAR model is reported for the considered data sets. The QSAR models developed in this work have a satisfactory predictive ability, and are obtained by selecting the most representative molecular descriptors of the chemical structure, represented through more than a thousand of constitutional, topological, geometrical, quantum-mechanical and electronic descriptor types.
Fil: Wong, Kai Y.. Imperial College London; Reino Unido
Fil: Mercader, Andrew Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Saavedra Reyes, Laura Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Honarparvar, Bahareh. University of Kwazulu-Natal; Sudáfrica
Fil: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Materia
ACETYLCHOLINESTERASE INHIBITOR
ALZHEIMER'S DISEASE
QSAR THEORY
TACRINE
VALIDATION
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5174
Acceder
id CONICETDig_6a8639d59791c111fc1bd738742c8747
oai_identifier_str oai:ri.conicet.gov.ar:11336/5174
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling QSAR analysis on tacrine-related acetylcholinesterase inhibitorsWong, Kai Y.Mercader, Andrew GustavoSaavedra Reyes, Laura MarcelaHonarparvar, BaharehRomanelli, Gustavo PabloDuchowicz, Pablo RománACETYLCHOLINESTERASE INHIBITORALZHEIMER'S DISEASEQSAR THEORYTACRINEVALIDATIONhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The evaluation of the clinical effects of Tacrine has shown efficacy in delaying the deterioration of the symptoms of Alzheimer's disease, while confirming the adverse events consisting mainly in the elevated liver transaminase levels. The study of tacrine analogs presents a continuous interest, and for this reason we establish Quantitative Structure-Activity Relationships on their Acetylcholinesterase inhibitory activity. Ten groups of new developed Tacrine-related inhibitors are explored, which have been experimentally measured in different biochemical conditions and AChE sources. The number of included descriptors in the structure-activity relationship is characterized by 'Rule of Thumb'. The 1502 applied molecular descriptors could provide the best linear models for the selected Alzheimer's data base and the best QSAR model is reported for the considered data sets. The QSAR models developed in this work have a satisfactory predictive ability, and are obtained by selecting the most representative molecular descriptors of the chemical structure, represented through more than a thousand of constitutional, topological, geometrical, quantum-mechanical and electronic descriptor types.Fil: Wong, Kai Y.. Imperial College London; Reino UnidoFil: Mercader, Andrew Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Saavedra Reyes, Laura Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Honarparvar, Bahareh. University of Kwazulu-Natal; SudáfricaFil: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaBiomed Central2014-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5174Wong, Kai Y.; Mercader, Andrew Gustavo; Saavedra Reyes, Laura Marcela; Honarparvar, Bahareh; Romanelli, Gustavo Pablo; et al.; QSAR analysis on tacrine-related acetylcholinesterase inhibitors; Biomed Central; Journal Of Biomedical Science; 21; 84; 6-2014; 1-81021-7770enginfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1186/s12929-014-0084-0info:eu-repo/semantics/altIdentifier/url/http://jbiomedsci.biomedcentral.com/articles/10.1186/s12929-014-0084-0info:eu-repo/semantics/altIdentifier/purl/http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4177578/info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:58:24Zoai:ri.conicet.gov.ar:11336/5174instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:58:25.097CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv QSAR analysis on tacrine-related acetylcholinesterase inhibitors
title QSAR analysis on tacrine-related acetylcholinesterase inhibitors
spellingShingle QSAR analysis on tacrine-related acetylcholinesterase inhibitors
Wong, Kai Y.
ACETYLCHOLINESTERASE INHIBITOR
ALZHEIMER'S DISEASE
QSAR THEORY
TACRINE
VALIDATION
title_short QSAR analysis on tacrine-related acetylcholinesterase inhibitors
title_full QSAR analysis on tacrine-related acetylcholinesterase inhibitors
title_fullStr QSAR analysis on tacrine-related acetylcholinesterase inhibitors
title_full_unstemmed QSAR analysis on tacrine-related acetylcholinesterase inhibitors
title_sort QSAR analysis on tacrine-related acetylcholinesterase inhibitors
dc.creator.none.fl_str_mv Wong, Kai Y.
Mercader, Andrew Gustavo
Saavedra Reyes, Laura Marcela
Honarparvar, Bahareh
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author Wong, Kai Y.
author_facet Wong, Kai Y.
Mercader, Andrew Gustavo
Saavedra Reyes, Laura Marcela
Honarparvar, Bahareh
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author_role author
author2 Mercader, Andrew Gustavo
Saavedra Reyes, Laura Marcela
Honarparvar, Bahareh
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv ACETYLCHOLINESTERASE INHIBITOR
ALZHEIMER'S DISEASE
QSAR THEORY
TACRINE
VALIDATION
topic ACETYLCHOLINESTERASE INHIBITOR
ALZHEIMER'S DISEASE
QSAR THEORY
TACRINE
VALIDATION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The evaluation of the clinical effects of Tacrine has shown efficacy in delaying the deterioration of the symptoms of Alzheimer's disease, while confirming the adverse events consisting mainly in the elevated liver transaminase levels. The study of tacrine analogs presents a continuous interest, and for this reason we establish Quantitative Structure-Activity Relationships on their Acetylcholinesterase inhibitory activity. Ten groups of new developed Tacrine-related inhibitors are explored, which have been experimentally measured in different biochemical conditions and AChE sources. The number of included descriptors in the structure-activity relationship is characterized by 'Rule of Thumb'. The 1502 applied molecular descriptors could provide the best linear models for the selected Alzheimer's data base and the best QSAR model is reported for the considered data sets. The QSAR models developed in this work have a satisfactory predictive ability, and are obtained by selecting the most representative molecular descriptors of the chemical structure, represented through more than a thousand of constitutional, topological, geometrical, quantum-mechanical and electronic descriptor types.
Fil: Wong, Kai Y.. Imperial College London; Reino Unido
Fil: Mercader, Andrew Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Saavedra Reyes, Laura Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Honarparvar, Bahareh. University of Kwazulu-Natal; Sudáfrica
Fil: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
description The evaluation of the clinical effects of Tacrine has shown efficacy in delaying the deterioration of the symptoms of Alzheimer's disease, while confirming the adverse events consisting mainly in the elevated liver transaminase levels. The study of tacrine analogs presents a continuous interest, and for this reason we establish Quantitative Structure-Activity Relationships on their Acetylcholinesterase inhibitory activity. Ten groups of new developed Tacrine-related inhibitors are explored, which have been experimentally measured in different biochemical conditions and AChE sources. The number of included descriptors in the structure-activity relationship is characterized by 'Rule of Thumb'. The 1502 applied molecular descriptors could provide the best linear models for the selected Alzheimer's data base and the best QSAR model is reported for the considered data sets. The QSAR models developed in this work have a satisfactory predictive ability, and are obtained by selecting the most representative molecular descriptors of the chemical structure, represented through more than a thousand of constitutional, topological, geometrical, quantum-mechanical and electronic descriptor types.
publishDate 2014
dc.date.none.fl_str_mv 2014-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/5174
Wong, Kai Y.; Mercader, Andrew Gustavo; Saavedra Reyes, Laura Marcela; Honarparvar, Bahareh; Romanelli, Gustavo Pablo; et al.; QSAR analysis on tacrine-related acetylcholinesterase inhibitors; Biomed Central; Journal Of Biomedical Science; 21; 84; 6-2014; 1-8
1021-7770
url http://hdl.handle.net/11336/5174
identifier_str_mv Wong, Kai Y.; Mercader, Andrew Gustavo; Saavedra Reyes, Laura Marcela; Honarparvar, Bahareh; Romanelli, Gustavo Pablo; et al.; QSAR analysis on tacrine-related acetylcholinesterase inhibitors; Biomed Central; Journal Of Biomedical Science; 21; 84; 6-2014; 1-8
1021-7770
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1186/s12929-014-0084-0
info:eu-repo/semantics/altIdentifier/url/http://jbiomedsci.biomedcentral.com/articles/10.1186/s12929-014-0084-0
info:eu-repo/semantics/altIdentifier/purl/http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4177578/
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Biomed Central
publisher.none.fl_str_mv Biomed Central
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842269519153725440
score 13.13397

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