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Molecules 2010, 15(12), 9364-9379; doi:10.3390/molecules15129364
Article

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

1,†
,
2,†,* , 1
,
1
 and
3
1 College of Pharmacy, South Central University for Nationalities, 708 Minyuan Road, Wuhan 430074, China 2 College of Life Sciences, South Central University for Nationalities, 708 Minyuan Road, Wuhan 430074, China 3 Guangdong Province Key Laboratory of Pharmacodynamic Constituents of TCM and New Drugs Research, College of Pharmacy, Jinan University, Guangzhou 510632, China These authors contributed equally to this work.
* Author to whom correspondence should be addressed.
Received: 22 November 2010 / Revised: 8 December 2010 / Accepted: 15 December 2010 / Published: 17 December 2010
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Abstract

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.
Keywords: 11H-dibenz[b,e]azepines; dibenz[b,f][1,4]oxazepines; CoMFA; CoMSIA; TRPA1 11H-dibenz[b,e]azepines; dibenz[b,f][1,4]oxazepines; CoMFA; CoMSIA; TRPA1
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
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Ai, Y.; Song, F.-J.; Wang, S.-T.; Sun, Q.; Sun, P.-H. 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 2010, 15, 9364-9379.

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