INIFTA   05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
QSAR Analysis on Tacrine Inhibitors of Acetylcholinesterase
Autor/es:
WONG, K. Y.; MERCADER, A. G.; SAAVEDRA, L. M.; HONARPARVAR, B.; ROMANELLI, G. P.; DUCHOWICZ, P. R.
Revista:
JOURNAL OF BIOMEDICAL SCIENCE
Editorial:
BIOMED CENTRAL LTD
Referencias:
Lugar: Londres; Año: 2014 vol. 21 p. 84 - 91
ISSN:
1021-7770
Resumen:
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.