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3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis
A series of 7-hydroxy, 8-hydroxy and 7,8-dihydroxy synthetic chromone derivatives was evaluated for their DPPH free radical scavenging activities. A training set of 30 synthetic chromone derivatives was subject to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using...
Autores principales: | , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
Molecular Diversity Preservation International (MDPI)
2008
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2635682/ https://www.ncbi.nlm.nih.gov/pubmed/19325746 |
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author | Samee, Weerasak Nunthanavanit, Patcharawee Ungwitayatorn, Jiraporn |
author_facet | Samee, Weerasak Nunthanavanit, Patcharawee Ungwitayatorn, Jiraporn |
author_sort | Samee, Weerasak |
collection | PubMed |
description | A series of 7-hydroxy, 8-hydroxy and 7,8-dihydroxy synthetic chromone derivatives was evaluated for their DPPH free radical scavenging activities. A training set of 30 synthetic chromone derivatives was subject to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using molecular field analysis (MFA). The substitutional requirements for favorable antioxidant activity were investigated and a predictive model that could be used for the design of novel antioxidants was derived. Regression analysis was carried out using genetic partial least squares (G/PLS) method. A highly predictive and statistically significant model was generated. The predictive ability of the developed model was assessed using a test set of 5 compounds (r(2)(pred) = 0.924). The analyzed MFA model demonstrated a good fit, having r(2) value of 0.868 and cross-validated coefficient r(2)(cv) value of 0.771. |
format | Text |
id | pubmed-2635682 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2008 |
publisher | Molecular Diversity Preservation International (MDPI) |
record_format | MEDLINE/PubMed |
spelling | pubmed-26356822009-03-25 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis Samee, Weerasak Nunthanavanit, Patcharawee Ungwitayatorn, Jiraporn Int J Mol Sci Full Research Paper A series of 7-hydroxy, 8-hydroxy and 7,8-dihydroxy synthetic chromone derivatives was evaluated for their DPPH free radical scavenging activities. A training set of 30 synthetic chromone derivatives was subject to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using molecular field analysis (MFA). The substitutional requirements for favorable antioxidant activity were investigated and a predictive model that could be used for the design of novel antioxidants was derived. Regression analysis was carried out using genetic partial least squares (G/PLS) method. A highly predictive and statistically significant model was generated. The predictive ability of the developed model was assessed using a test set of 5 compounds (r(2)(pred) = 0.924). The analyzed MFA model demonstrated a good fit, having r(2) value of 0.868 and cross-validated coefficient r(2)(cv) value of 0.771. Molecular Diversity Preservation International (MDPI) 2008-02-29 /pmc/articles/PMC2635682/ /pubmed/19325746 Text en © 2008 by MDPI |
spellingShingle | Full Research Paper Samee, Weerasak Nunthanavanit, Patcharawee Ungwitayatorn, Jiraporn 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis |
title | 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis |
title_full | 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis |
title_fullStr | 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis |
title_full_unstemmed | 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis |
title_short | 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis |
title_sort | 3d-qsar investigation of synthetic antioxidant chromone derivatives by molecular field analysis |
topic | Full Research Paper |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2635682/ https://www.ncbi.nlm.nih.gov/pubmed/19325746 |
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