کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
2507131 | 1557543 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A simplified model to predict P-glycoprotein interacting drugs from 3D molecular interaction field
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موضوعات مرتبط
علوم پزشکی و سلامت
داروسازی، سم شناسی و علوم دارویی
علوم دارویی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A simplified model to predict P-glycoprotein interacting drugs from 3D molecular interaction field A simplified model to predict P-glycoprotein interacting drugs from 3D molecular interaction field](/preview/png/2507131.png)
چکیده انگلیسی
A new two components partial least squares discriminant analysis (PLS) model for the prediction of P-glycoprotein-associated ATPase activity of drugs by using VolSurf compute theoretical molecular descriptors derived from 3D molecular interaction field was reported in the present study. By using 27 diverse drugs from literature, two models were constructed (R2Â =Â 0.9003, 0.8150; Q2Â =Â 0.7165, 0.7630) in this paper, which were similar to models that utilized MolSurf parametrization (R2Â =Â 0.7760, 0.7180; Q2Â =Â 0.7420, 0.6950) by using 22 drugs reported in the same literature. The results investigated VolSurf software was superior to MolSurf in its simplicity. Properties associated with the volume, polarizability, and hydrogen bond could have important impact on the P-glycoprotein-associated ATPase activity.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Pharmaceutics - Volume 309, Issues 1â2, 17 February 2006, Pages 109-114
Journal: International Journal of Pharmaceutics - Volume 309, Issues 1â2, 17 February 2006, Pages 109-114
نویسندگان
Xiao-Mei Zhuang, Jun-Hai Xiao, Jin-Tong Li, Zhen-Qing Zhang, Jin-Xiu Ruan,