Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitors
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 isola...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Faculty of Pharmacy, Cairo University
2015-06-01
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| Series: | Bulletin of Faculty of Pharmacy Cairo University |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1110093115000083 |
| _version_ | 1828078130412126208 |
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| author | Vikas Sharma Vipin Kumar |
| author_facet | Vikas Sharma Vipin Kumar |
| author_sort | Vikas Sharma |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-11T02:41:37Z |
| format | Article |
| id | doaj.art-e2ca61c8894f43d8a99e4407c03aee0b |
| institution | Directory Open Access Journal |
| issn | 1110-0931 |
| language | English |
| last_indexed | 2024-04-11T02:41:37Z |
| publishDate | 2015-06-01 |
| publisher | Faculty of Pharmacy, Cairo University |
| record_format | Article |
| series | Bulletin of Faculty of Pharmacy Cairo University |
| spelling | doaj.art-e2ca61c8894f43d8a99e4407c03aee0b2023-01-02T18:54:14ZengFaculty of Pharmacy, Cairo UniversityBulletin of Faculty of Pharmacy Cairo University1110-09312015-06-01531636810.1016/j.bfopcu.2015.03.001Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitorsVikas Sharma0Vipin Kumar1Institute of Pharmaceutical Sciences, Kurukshetra University, Kurukshetra 136119, Haryana, IndiaInstitute of Pharmaceutical Sciences, Kurukshetra University, Kurukshetra 136119, Haryana, IndiaThis 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.http://www.sciencedirect.com/science/article/pii/S1110093115000083IndolizineLipoxygenase inhibitorsModelingPharmacophore mapping3D-QSAR |
| spellingShingle | Vikas Sharma Vipin Kumar Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitors Bulletin of Faculty of Pharmacy Cairo University Indolizine Lipoxygenase inhibitors Modeling Pharmacophore mapping 3D-QSAR |
| title | Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitors |
| title_full | Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitors |
| title_fullStr | Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitors |
| title_full_unstemmed | Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitors |
| title_short | Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitors |
| title_sort | pharmacophore mapping studies on indolizine derivatives as 15 lox inhibitors |
| topic | Indolizine Lipoxygenase inhibitors Modeling Pharmacophore mapping 3D-QSAR |
| url | http://www.sciencedirect.com/science/article/pii/S1110093115000083 |
| work_keys_str_mv | AT vikassharma pharmacophoremappingstudiesonindolizinederivativesas15loxinhibitors AT vipinkumar pharmacophoremappingstudiesonindolizinederivativesas15loxinhibitors |