کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1373760 | 981905 | 2009 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: 3D-QSAR study of 8-azabicyclo[3.2.1] octane analogs antagonists of cholinergic receptor 3D-QSAR study of 8-azabicyclo[3.2.1] octane analogs antagonists of cholinergic receptor](/preview/png/1373760.png)
3D-QSAR models of Comparative of Molecular Field Analysis (CoMFA) and Comparative of Molecular Similarities Indices Analysis (CoMSIA) of 20 8-azabicyclo[3.2.1] octane (potent muscarinic receptor blocker) was performed. These benztropine analogs were optimized using ligand based alignment method. The conventional ligand-based 3D-QSAR studies were performed based on the low energy conformations employing database alignment rule. The ligand-based model gave q2 value 0.819 and 0.810 and r2 value 0.991 and 0.988 for CoMFA and CoMSIA, respectively, and the predictive ability of the model was validated. Results indicate that the CoMFA and CoMSIA models could be reliable model which may be used in the design of novel muscarinic antagonists as leads.
Alignment of the training set: a is the template structure (common fragment in red), b is the alignment of the training set for ligand-based model.Figure optionsDownload as PowerPoint slide
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 19, Issue 11, 1 June 2009, Pages 3108–3112