Rakhshani Morad, Somayeh (2014) The analysis the effect of 3D-QSAR and molecular docking on some Indolinone derivatives of PLK4 inhibitors as anti-proliferative novel agents. Masters thesis, University of Zabol.
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3D-QSAR analysis and molecular docking on some Indolinone.pdf Download (46kB) | Preview |
Abstract
The three Dimensional Quantitative Structure Activity Relationship (3D-QSAR) models, which comprise CoMFA, CoMSIA and molecular docking, are built to reveal the relationship between molecular properties and biological activities on some Indolinone derivatives of PLK4 inhibitors as novel anti-proliferative agents. In addition, the models were further suggested compounds with anticancer properties. CoMFA and CoMSIA models were constructed based on the most common structural subsets. Internal and external validation was performed to evaluate robustness and predictive power of the models. The statistical parameters from the models demonstrate the superiority of CoMFA in prediction over CoMSIA models. Molecular docking studies were also employed to study the molecular mechanisms of inhibitors. To propose new active compounds, the results of CoMFA contour maps were used. Finally, in silicon ADMET studies were performed on new design compounds to compare the computed ADMET descriptor values with the accepted ranges.
| Item Type: | Thesis (Masters) |
|---|---|
| Uncontrolled Keywords: | 3D-QSAR, PLK4 inhibitors, CoMFA, CoMSIA, Molecular docking, ADMET |
| Subjects: | Q Science > QD Chemistry |
| Depositing User: | admin admin1 admin2 |
| Date Deposited: | 11 Apr 2016 04:43 |
| Last Modified: | 11 Apr 2016 04:43 |
| URI: | http://eprints.uoz.ac.ir/id/eprint/274 |
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