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• W2149667595 abstract "Farnesoid X receptor (FXR) is a potential therapeutic target for the treatment of diabetes mellitus. Atom-based three-dimensional quantitative structure activity relationship (3D-QSAR) models were developed for a series of 48 benzimidazole-based agonists of FXR. A total of five pharmacophore hypotheses were generated based on the survival score to build QSAR models. HHHRR was considered as a best model that consisted of three hydrophobic features (H) and two aromatic rings (R). The best hypothesis, HHHRR yielded a 3D-QSAR model with good statistical value (R2) of 0.8974 for a training set of 39 compounds and also showed good predictive power with correlation coefficient (Q2) of 0.7559 for a test set of nine compounds. Furthermore, molecular docking simulation was performed to understand the binding affinity of 48 benzimidazole-based compounds against the active site of human FXR protein. Docking results revealed that both the most active and least active compounds showed similar binding mode to the experimentally observed binding mode of co-crystallized ligand. The generated 3D contour maps revealed the structure activity relationship of the compounds. Substitution effects at different positions of benzimidazole derivatives would lead to the discovery of new agonists against human FXR protein." @default.
• W2149667595 created "2016-06-24" @default.
• W2149667595 creator A5031322539 @default.
• W2149667595 creator A5062349319 @default.
• W2149667595 date "2014-02-06" @default.
• W2149667595 modified "2023-09-24" @default.
• W2149667595 title "Pharmacophore modeling, 3D-QSAR and molecular docking studies of benzimidazole derivatives as potential FXR agonists" @default.
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• W2149667595 doi "https://doi.org/10.3109/10799893.2014.885048" @default.
• W2149667595 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25072161" @default.
• W2149667595 hasPublicationYear "2014" @default.
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