Next Article in Journal
Evaluation of the Bioactivity of Novel Spiroisoxazoline TypeCompounds against Normal and Cancer Cell Lines
Previous Article in Journal
Synthesis of New Racemic α,α-Diaminocarboxylic Ester Derivatives
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
Received: 22 November 2010 / Revised: 8 December 2010 / Accepted: 15 December 2010 / Published: 17 December 2010
Download PDF [271 KB, uploaded 18 June 2014]

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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Share & Cite This Article

Further Mendeley | CiteULike
Export to BibTeX |
EndNote
MDPI and ACS Style

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.

View more citation formats

Related Articles

Article Metrics

For more information on the journal, click here

Comments

Cited By

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert