2010/12/17 by Yong Ai, Fa-Jun Song, Shao-Teng Wang +2 · 1 citation
Neuroscience · Agricultural and Biological Sciences · #Ion Channels and Receptors #Ziziphus Jujuba Studies and Applications #Essential Oils and Antimicrobial Activity
paper · pdf · doi:10.3390/molecules15129364
openalex publication_date 2010/12/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/22
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 r²(cv) 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 r²(pred). 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.