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QSAR analysis on tacrine-related acetylcholinesterase inhibitors

Wong, Kai Y.; Mercader, Andrew G.; Saavedra, Laura M.; Honarparvar, Bahareh; Romanelli, Gustavo P.; Duchowicz, Pablo R.

Authors

Andrew G. Mercader

Laura M. Saavedra

Bahareh Honarparvar

Gustavo P. Romanelli

Pablo R. Duchowicz



Abstract

Background: 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.

Results: 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.

Conclusion: 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.

Citation

Wong, K. Y., Mercader, A. G., Saavedra, L. M., Honarparvar, B., Romanelli, G. P., & Duchowicz, P. R. (2014). QSAR analysis on tacrine-related acetylcholinesterase inhibitors. Journal of Biomedical Science, 21, Article 84. https://doi.org/10.1186/s12929-014-0084-0

Journal Article Type Article
Publication Date Sep 20, 2014
Deposit Date Jan 23, 2023
Publicly Available Date Mar 8, 2023
Journal Journal of Biomedical Science
Print ISSN 1021-7770
Electronic ISSN 1423-0127
Publisher Springer Verlag
Peer Reviewed Peer Reviewed
Volume 21
Article Number 84
DOI https://doi.org/10.1186/s12929-014-0084-0
Public URL https://hull-repository.worktribe.com/output/4186815

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Publisher Licence URL
http://creativecommons.org/licenses/by/4.0

Copyright Statement
© 2014 Wong et al.; licensee BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited.




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