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Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols
An acceleration of free radical formation within human system exacerbates the incidence of several life-threatening diseases. The systemic antioxidants often fall short for neutralizing the free radicals thereby demanding external antioxidant supplementation. Therein arises the need for development...
Autores principales: | , , |
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Formato: | Texto |
Lenguaje: | English |
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Österreichische Apotheker-Verlagsgesellschaft
2011
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3097501/ https://www.ncbi.nlm.nih.gov/pubmed/21617771 http://dx.doi.org/10.3797/scipharm.1011-02 |
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author | Mitra, Indrani Saha, Achintya Roy, Kunal |
author_facet | Mitra, Indrani Saha, Achintya Roy, Kunal |
author_sort | Mitra, Indrani |
collection | PubMed |
description | An acceleration of free radical formation within human system exacerbates the incidence of several life-threatening diseases. The systemic antioxidants often fall short for neutralizing the free radicals thereby demanding external antioxidant supplementation. Therein arises the need for development of new antioxidants with improved potency. In order to search for efficient antioxidant molecules, the present work deals with quantitative structure-activity relationship (QSAR) studies of a series of antioxidants belonging to the class of phenolic derivatives bearing NO donor groups. In this study, several QSAR models with appreciable statistical significance have been reported. Models were built using various chemometric tools and validated both internally and externally. These models chiefly infer that presence of substituted aromatic carbons, long chain branched substituents, an oxadiazole-N-oxide ring with an electronegative atom containing group substituted at the 5 position and high degree of methyl substitutions of the parent moiety are conducive to the antioxidant activity profile of these molecules. The novelty of this work is not only that the structural attributes of NO donor phenolic compounds required for potent antioxidant activity have been explored in this study, but new compounds with possible antioxidant activity have also been designed and their antioxidant activity has been predicted in silico. |
format | Text |
id | pubmed-3097501 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | Österreichische Apotheker-Verlagsgesellschaft |
record_format | MEDLINE/PubMed |
spelling | pubmed-30975012011-05-26 Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols Mitra, Indrani Saha, Achintya Roy, Kunal Sci Pharm Research Article An acceleration of free radical formation within human system exacerbates the incidence of several life-threatening diseases. The systemic antioxidants often fall short for neutralizing the free radicals thereby demanding external antioxidant supplementation. Therein arises the need for development of new antioxidants with improved potency. In order to search for efficient antioxidant molecules, the present work deals with quantitative structure-activity relationship (QSAR) studies of a series of antioxidants belonging to the class of phenolic derivatives bearing NO donor groups. In this study, several QSAR models with appreciable statistical significance have been reported. Models were built using various chemometric tools and validated both internally and externally. These models chiefly infer that presence of substituted aromatic carbons, long chain branched substituents, an oxadiazole-N-oxide ring with an electronegative atom containing group substituted at the 5 position and high degree of methyl substitutions of the parent moiety are conducive to the antioxidant activity profile of these molecules. The novelty of this work is not only that the structural attributes of NO donor phenolic compounds required for potent antioxidant activity have been explored in this study, but new compounds with possible antioxidant activity have also been designed and their antioxidant activity has been predicted in silico. Österreichische Apotheker-Verlagsgesellschaft 2011 2010-12-02 /pmc/articles/PMC3097501/ /pubmed/21617771 http://dx.doi.org/10.3797/scipharm.1011-02 Text en © Mitra, Saha and Roy; licensee Österreichische Apotheker-Verlagsgesellschaft m. b. H., Vienna, Austria. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Research Article Mitra, Indrani Saha, Achintya Roy, Kunal Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols |
title | Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols |
title_full | Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols |
title_fullStr | Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols |
title_full_unstemmed | Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols |
title_short | Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols |
title_sort | chemometric qsar modeling and in silico design of antioxidant no donor phenols |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3097501/ https://www.ncbi.nlm.nih.gov/pubmed/21617771 http://dx.doi.org/10.3797/scipharm.1011-02 |
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