کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
2488806 | 1556519 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Comparative Molecular Similarity Indices Analysis of 1-(Naphthylalky1)-1H-imidazole Analogs with Antiepileptic Activity
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کلمات کلیدی
موضوعات مرتبط
علوم پزشکی و سلامت
داروسازی، سم شناسی و علوم دارویی
اکتشاف دارویی
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چکیده انگلیسی
A three-dimensional quantitative structure-activity relationship (3D QSAR) of 44 structurally and functionally diverse series of 1- (Naphthylalkylimidazoles) as antiepileptic agents was studied using the Comparative molecular similarity indices analysis (CoMSIA) method. A training set containing 34 molecules served to establish the models. The optimum CoMSIA model obtained for the training set were all statistically significant, with crossvalidated coefficients (q2) of 0.725 and conventional coefficients (r2ncv) of 0.998. The predictive capacities of the model were successfully validated by using a test set of 10 molecules that were not included in the training set. CoMSIA model (Model 1) obtained from the hydrophobic and Hbond acceptor field was found to have the best predictivity, with a predictive correlation coefficient (r2pred) of 0.67. The information obtained from this 3D-QSAR model can be used to guide the development of imidazoles as novel antiepileptic agents.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Young Pharmacists - Volume 2, Issue 4, OctoberâDecember 2010, Pages 388-393
Journal: Journal of Young Pharmacists - Volume 2, Issue 4, OctoberâDecember 2010, Pages 388-393
نویسندگان
S. Ganguly, R. Mishra,