Teymoori, Maryam (2014) Ligand and structure based virtual screening and 3D-QSAR study for identification of novel GPR 119 agonists. Masters thesis, University of Zabol.
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Abstract
G protein coupled receptor 119 (GPR119) is promising and exciting target for the treatment of type 2 diabetes mellitus (T2DM). In this study the effects of, three dimensional quantitative structures activity, relationships (3D-QSAR), molecular docking and virtual screening; have been carried out on a novel series of GPR 119 agonists. The results showed that the prediction power and reliability of the models were increased. A quality Pharmacophore model was built by Hip-Hop algorithm. The quality of this model is satisfactory and it is utilized to search the ZINC database for a virtual screening task.Virtual screening was performed by Pharmacophore model and molecular docking. Furthermore, in silico ADME and toxicity risk assessment analysis was carried out on the 7 hits with highest gold score fitness and was compared with standard ranges. Six of the new hits from virtual screening have diverse structures and are reported as new scaffold candidates for GPR 119 agonists.
| Item Type: | Thesis (Masters) |
|---|---|
| Uncontrolled Keywords: | G protein coupled receptor 119; Pharmacophore; molecular docking; virtual screening; ADME; toxicity risk assessment; Gold algorithm |
| Subjects: | Q Science > QD Chemistry |
| Depositing User: | admin admin1 admin2 |
| Date Deposited: | 28 May 2016 06:09 |
| Last Modified: | 28 May 2016 06:09 |
| URI: | http://eprints.uoz.ac.ir/id/eprint/665 |
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