QSAR analysis on tacrine-related acetylcholinesterase inhibitors

<b>Background:</b> 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...

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Autores principales: Wong, K.Y., Mercader, Andrew Gustavo, Saavedra Reyes, Laura Marcela, Honarparvar, B., Romanelli, Gustavo Pablo, Duchowicz, Pablo Román
Formato: Articulo
Lenguaje:Inglés
Publicado: 2014
Materias:
Ciencias Médicas
Física
Química
Acetylcholinesterase Inhibitor
Alzheimer's disease
QSAR theory
Tacrine
Validation
Enfermedad de Alzheimer
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/85143
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-85143
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Médicas
Física
Química
Acetylcholinesterase Inhibitor
Alzheimer's disease
QSAR theory
Tacrine
Validation
Enfermedad de Alzheimer
spellingShingle Ciencias Médicas
Física
Química
Acetylcholinesterase Inhibitor
Alzheimer's disease
QSAR theory
Tacrine
Validation
Enfermedad de Alzheimer
Wong, K.Y.
Mercader, Andrew Gustavo
Saavedra Reyes, Laura Marcela
Honarparvar, B.
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
QSAR analysis on tacrine-related acetylcholinesterase inhibitors
topic_facet Ciencias Médicas
Física
Química
Acetylcholinesterase Inhibitor
Alzheimer's disease
QSAR theory
Tacrine
Validation
Enfermedad de Alzheimer
description <b>Background:</b> 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. <b>Results:</b> 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. <b>Conclusion:</b> 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.
format Articulo
Articulo
author Wong, K.Y.
Mercader, Andrew Gustavo
Saavedra Reyes, Laura Marcela
Honarparvar, B.
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author_facet Wong, K.Y.
Mercader, Andrew Gustavo
Saavedra Reyes, Laura Marcela
Honarparvar, B.
Romanelli, Gustavo Pablo
Duchowicz, Pablo Román
author_sort Wong, K.Y.
title QSAR analysis on tacrine-related acetylcholinesterase inhibitors
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
publishDate 2014
url http://sedici.unlp.edu.ar/handle/10915/85143
work_keys_str_mv AT wongky qsaranalysisontacrinerelatedacetylcholinesteraseinhibitors
AT mercaderandrewgustavo qsaranalysisontacrinerelatedacetylcholinesteraseinhibitors
AT saavedrareyeslauramarcela qsaranalysisontacrinerelatedacetylcholinesteraseinhibitors
AT honarparvarb qsaranalysisontacrinerelatedacetylcholinesteraseinhibitors
AT romanelligustavopablo qsaranalysisontacrinerelatedacetylcholinesteraseinhibitors
AT duchowiczpabloroman qsaranalysisontacrinerelatedacetylcholinesteraseinhibitors
bdutipo_str Repositorios
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