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QSAR study of anti-prion activity of 2-aminothiazoles
2-aminothiazoles is a class of compounds capable of treating life-threatening prion diseases. QSAR studies on a set of forty-seven 2-aminothiazole derivatives possessing anti-prion activity were performed using multivariate analysis, which comprised of multiple linear regression (MLR), artificial ne...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Leibniz Research Centre for Working Environment and Human Factors
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4942791/ https://www.ncbi.nlm.nih.gov/pubmed/27418919 |
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author | Mandi, Prasit Nantasenamat, Chanin Srungboonmee, Kakanand Isarankura-Na-Ayudhya, Chartchalerm Prachayasittikul, Virapong |
author_facet | Mandi, Prasit Nantasenamat, Chanin Srungboonmee, Kakanand Isarankura-Na-Ayudhya, Chartchalerm Prachayasittikul, Virapong |
author_sort | Mandi, Prasit |
collection | PubMed |
description | 2-aminothiazoles is a class of compounds capable of treating life-threatening prion diseases. QSAR studies on a set of forty-seven 2-aminothiazole derivatives possessing anti-prion activity were performed using multivariate analysis, which comprised of multiple linear regression (MLR), artificial neural network (ANN) and support vector machine (SVM). The results indicated that MLR afforded reasonable performance with a correlation coefficient (r) and root mean squared error (RMSE) of 0.9073 and 0.2977, respectively, as obtained from leave-one-out cross-validation (LOO-CV). More sophisticated learning methods such as SVM provided models with the highest accuracy with r and RMSE of 0.9471 and 0.2264, respectively, while ANN gave reasonable performance with r and RMSE of 0.9023 and 0.3043, respectively, as obtained LOO-CV calculations. Descriptor analysis from the regression coefficients of the MLR model suggested that compounds should be asymmetrical molecule with low propensity to form hydrogen bonds and high frequency of N content at topological distance 02 in order to provide good activities. Insights from QSAR studies is anticipated to be useful in the design of novel derivatives based on the 2-aminothiazole scaffold as potent therapeutic agents against prion diseases. |
format | Online Article Text |
id | pubmed-4942791 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | Leibniz Research Centre for Working Environment and Human Factors |
record_format | MEDLINE/PubMed |
spelling | pubmed-49427912016-07-14 QSAR study of anti-prion activity of 2-aminothiazoles Mandi, Prasit Nantasenamat, Chanin Srungboonmee, Kakanand Isarankura-Na-Ayudhya, Chartchalerm Prachayasittikul, Virapong EXCLI J Original Article 2-aminothiazoles is a class of compounds capable of treating life-threatening prion diseases. QSAR studies on a set of forty-seven 2-aminothiazole derivatives possessing anti-prion activity were performed using multivariate analysis, which comprised of multiple linear regression (MLR), artificial neural network (ANN) and support vector machine (SVM). The results indicated that MLR afforded reasonable performance with a correlation coefficient (r) and root mean squared error (RMSE) of 0.9073 and 0.2977, respectively, as obtained from leave-one-out cross-validation (LOO-CV). More sophisticated learning methods such as SVM provided models with the highest accuracy with r and RMSE of 0.9471 and 0.2264, respectively, while ANN gave reasonable performance with r and RMSE of 0.9023 and 0.3043, respectively, as obtained LOO-CV calculations. Descriptor analysis from the regression coefficients of the MLR model suggested that compounds should be asymmetrical molecule with low propensity to form hydrogen bonds and high frequency of N content at topological distance 02 in order to provide good activities. Insights from QSAR studies is anticipated to be useful in the design of novel derivatives based on the 2-aminothiazole scaffold as potent therapeutic agents against prion diseases. Leibniz Research Centre for Working Environment and Human Factors 2012-08-15 /pmc/articles/PMC4942791/ /pubmed/27418919 Text en Copyright © 2012 Mandi et al. http://www.excli.de/documents/assignment_of_rights.pdf This is an Open Access article distributed under the following Assignment of Rights http://www.excli.de/documents/assignment_of_rights.pdf. You are free to copy, distribute and transmit the work, provided the original author and source are credited. |
spellingShingle | Original Article Mandi, Prasit Nantasenamat, Chanin Srungboonmee, Kakanand Isarankura-Na-Ayudhya, Chartchalerm Prachayasittikul, Virapong QSAR study of anti-prion activity of 2-aminothiazoles |
title | QSAR study of anti-prion activity of 2-aminothiazoles |
title_full | QSAR study of anti-prion activity of 2-aminothiazoles |
title_fullStr | QSAR study of anti-prion activity of 2-aminothiazoles |
title_full_unstemmed | QSAR study of anti-prion activity of 2-aminothiazoles |
title_short | QSAR study of anti-prion activity of 2-aminothiazoles |
title_sort | qsar study of anti-prion activity of 2-aminothiazoles |
topic | Original Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4942791/ https://www.ncbi.nlm.nih.gov/pubmed/27418919 |
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