ArticleJournal of molecular modeling2012
Insights into ET(A) subtype selectivity of benzodiazepine endothelin receptor antagonists by 3D-QSAR approaches.
Article in Journal of molecular modeling, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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2 citing papers in PubMed, 3 citations in OpenAlex.
- An Efficient Synthetic Approach Towards Benzo[Molecules (Basel, Switzerland) · 2020Article
- Ortho versus Meta Chlorophenyl-2,3-Benzodiazepine Analogues: Synthesis, Molecular Modeling, and Biological Activity as AMPAR Antagonists.ACS omega · 2020Article
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3 authors at 1 institution in 1 country.
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Abstract
ET(A) subtype selective antagonists constitute a novel and potentially important class of agents for the treatment of pulmonary hypertension, heart failure, and other pathological conditions. In this paper, 60 benzodiazepine derivatives displaying potent activities against ET(A) and ET(B) subtypes of endothelin receptor were selected to establish the 3D-QSAR models using CoMFA and CoMSIA approaches. These models show excellent internal predictability and consistency, external validation using test-set 19 compounds yields a good predictive power for antagonistic potency. Statistical parameters of models were obtained with CoMFA-ET(A) (q (2) = 0.787, r (2) = 0.935, r (2) ( pred ) = 0.901), CoMFA-ET(B) (q (2) = 0.842, r (2) = 0.984, r (2) ( pred ) = 0.941), CoMSIA-ET(A) (q (2) = 0.762, r (2) = 0.971, r (2) ( pred ) = 0.958) and CoMSIA-ET(B) (q (2) = 0.771, r (2) = 0.974, r (2) ( pred ) = 0.953) respectively. Field contour maps (CoMFA and CoMSIA) corresponding to the ET(A) and ET(B) subtypes reflects the characteristic similarities and differences between these types. The results of this paper provide valuable information to facilitate structural modifications of the title compounds to increase the inhibitory potency and subtype selectivity of endothelin receptor.
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