Molecular Modeling Studies on 11H-Dibenz[b,e]azepine and Dibenz[b,f][1,4]oxazepine Derivatives as Potent Agonists of the Human TRPA1 Receptor
A computational strategy based on comparative molecular fields analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) was performed on a series of the 11H-dibenz[b,e]azepine and dibenz[b,f][1,4]oxazepine derivatives as potent agonists of the human TRPA1 receptor. The CoMFA a...
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MDPI AG
2010-12-01
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| Series: | Molecules |
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| Online Access: | http://www.mdpi.com/1420-3049/15/12/9364/ |
| _version_ | 1818380674929786880 |
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| author | Qiang Sun Ping-Hua Sun Fa-Jun Song Shao-Teng Wang Yong Ai |
| author_facet | Qiang Sun Ping-Hua Sun Fa-Jun Song Shao-Teng Wang Yong Ai |
| author_sort | Qiang Sun |
| collection | DOAJ |
| description | A computational strategy based on comparative molecular fields analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) was performed on a series of the 11H-dibenz[b,e]azepine and dibenz[b,f][1,4]oxazepine derivatives as potent agonists of the human TRPA1 receptor. The CoMFA and CoMSIA models resulting from a 21 molecule training set gave r2cv values of 0.631 and 0.542 and r2 values of 0.986 and 0.981, respectively. The statistically significant models were validated by a test set of five compounds with predictive r2pred. values of 0.967 and 0.981 for CoMFA and CoMSIA, respectively. A systemic external validation was also performed on the established models. The information obtained from 3D counter maps could facilitate the design of more potent human TRPA1 receptor agonists. |
| first_indexed | 2024-12-14T02:22:27Z |
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| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-14T02:22:27Z |
| publishDate | 2010-12-01 |
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| series | Molecules |
| spelling | doaj.art-8d5c000f0c0d4676ab63f6168d21daf72022-12-21T23:20:28ZengMDPI AGMolecules1420-30492010-12-0115129364937910.3390/molecules15129364Molecular Modeling Studies on 11H-Dibenz[b,e]azepine and Dibenz[b,f][1,4]oxazepine Derivatives as Potent Agonists of the Human TRPA1 ReceptorQiang SunPing-Hua SunFa-Jun SongShao-Teng WangYong AiA computational strategy based on comparative molecular fields analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) was performed on a series of the 11H-dibenz[b,e]azepine and dibenz[b,f][1,4]oxazepine derivatives as potent agonists of the human TRPA1 receptor. The CoMFA and CoMSIA models resulting from a 21 molecule training set gave r2cv values of 0.631 and 0.542 and r2 values of 0.986 and 0.981, respectively. The statistically significant models were validated by a test set of five compounds with predictive r2pred. values of 0.967 and 0.981 for CoMFA and CoMSIA, respectively. A systemic external validation was also performed on the established models. The information obtained from 3D counter maps could facilitate the design of more potent human TRPA1 receptor agonists.http://www.mdpi.com/1420-3049/15/12/9364/11H-dibenz[b,e]azepinesdibenz[b,f][1,4]oxazepinesCoMFACoMSIATRPA1 |
| spellingShingle | Qiang Sun Ping-Hua Sun Fa-Jun Song Shao-Teng Wang Yong Ai Molecular Modeling Studies on 11H-Dibenz[b,e]azepine and Dibenz[b,f][1,4]oxazepine Derivatives as Potent Agonists of the Human TRPA1 Receptor Molecules 11H-dibenz[b,e]azepines dibenz[b,f][1,4]oxazepines CoMFA CoMSIA TRPA1 |
| title | Molecular Modeling Studies on 11H-Dibenz[b,e]azepine and Dibenz[b,f][1,4]oxazepine Derivatives as Potent Agonists of the Human TRPA1 Receptor |
| title_full | Molecular Modeling Studies on 11H-Dibenz[b,e]azepine and Dibenz[b,f][1,4]oxazepine Derivatives as Potent Agonists of the Human TRPA1 Receptor |
| title_fullStr | Molecular Modeling Studies on 11H-Dibenz[b,e]azepine and Dibenz[b,f][1,4]oxazepine Derivatives as Potent Agonists of the Human TRPA1 Receptor |
| title_full_unstemmed | Molecular Modeling Studies on 11H-Dibenz[b,e]azepine and Dibenz[b,f][1,4]oxazepine Derivatives as Potent Agonists of the Human TRPA1 Receptor |
| title_short | Molecular Modeling Studies on 11H-Dibenz[b,e]azepine and Dibenz[b,f][1,4]oxazepine Derivatives as Potent Agonists of the Human TRPA1 Receptor |
| title_sort | molecular modeling studies on 11h dibenz b e azepine and dibenz b f 1 4 oxazepine derivatives as potent agonists of the human trpa1 receptor |
| topic | 11H-dibenz[b,e]azepines dibenz[b,f][1,4]oxazepines CoMFA CoMSIA TRPA1 |
| url | http://www.mdpi.com/1420-3049/15/12/9364/ |
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