کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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2478650 | 1556013 | 2015 | 6 صفحه PDF | دانلود رایگان |
This investigation analyzes the common chemical features for 15-lipoxygenase (15-LOX) inhibitors to develop ligand-based pharmacophore models for lipoxygenase inhibitory activity. The present model is based on a dataset of 47 indolizine derivatives that exhibit inhibition against 15-LOX enzyme isolated from soybeans. Pharmacophore models were developed with pharmacophoric features namely: aromatic ring (R) and hydrogen bond acceptor (A). The pharmacophore hypothesis ARRR.5 with R2 value 0.9451 yields a 3D-QSAR model which is statistically significant and the best pharmacophore hypothesis. External validation is performed to evaluate the robustness of the model and in this study; it was performed on a test set where correlation coefficient between experimental and predicted activity values was found to be 0.8508. The study suggested that pharmacophore modeling approach could be used as a tool for the development of lead structures.
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Journal: Bulletin of Faculty of Pharmacy, Cairo University - Volume 53, Issue 1, June 2015, Pages 63–68