Saleh Poudineh, Hadi (2015) The 3D-QSAR Study of Nonpeptidic Inhibitors of Protein Tyrosine Phosphatase as Anti-Alzheimer's Drugs. Masters thesis, university of zabol.
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Abstract
The 3D-QSAR study of non-peptidic inhibitors of protein tyrosine phosphatase (STEP) as anti-Alzheimer's drugs was performed by comparative molecular field analysis (CoMFA), and comparative molecular similarity indices analysis (CoMSIA) methods to determine the factors required for the activity of these compounds. An alignment rule for the compounds was defined using Distill in SYBYL 7.3. The predictive ability of CoMFA and CoMSIA were determined using a test set giving predictive correlation coefficients of 0.770, and 0.746 respectively indicating good predictive power. Based upon the information derived from CoMFA and CoMSIA, identified some key features that may be used to design new inhibitors for STEP. Molecular docking studies were also employed to study the molecular mechanisms of inhibitors. To propose new active compounds, the resulting CoMFA contour maps were used. Finally, in silico ADMET studies was performed on new design compounds to compare the computed ADMET descriptor values with the accepted ranges.
| Item Type: | Thesis (Masters) |
|---|---|
| Uncontrolled Keywords: | 3D-QSAR, STEP, CoMFA, CoMSIA, Molecular docking and ADMET. |
| Subjects: | Q Science > QD Chemistry |
| Depositing User: | admin admin1 admin2 |
| Date Deposited: | 07 Jun 2017 06:20 |
| Last Modified: | 07 Jun 2017 06:20 |
| URI: | http://eprints.uoz.ac.ir/id/eprint/1467 |
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