کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7832021 | 1503284 | 2007 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Pharmacophore Model Generation Based on Pyrrolidine- and Butane-derived CCR5 Antagonists
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A three-dimensional pharmacophore model was developed for a considerable number of pyrrolidine-based and butane-based chemokine (C-C motif) receptor 5 (CCR5) antagonists, which can block the entry of human immunodeficiency virus type 1 (HIV-1) by inhibiting the interaction of HIV-1 envelope protein and CCR5. The pharmacophore model was generated using a training set consisting of 25 carefully selected antagonists with the diverse molecular architecture and bioactivity, as required by the Catalyst/HypoGen program. The activity of the training set molecules expressed in IC50 (half-inhibitory concentration) covered from 0.06 to 10000 nmol·L-1. The most predictive pharmacophore model (Hypo 1), consisting of two positive ionizable points and three hydrophobic groups, had a correlation of 0.924 and a root mean square of 1.068, and a cost difference of 63.67 bits between the null cost and the total cost. The model was applied in predicting the activity of 74 compounds as a test set. The results indicated that the model was able to provide clear guidelines and accurate activity prediction for novel antagonist design.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Physico-Chimica Sinica - Volume 23, Issue 9, September 2007, Pages 1325-1331
Journal: Acta Physico-Chimica Sinica - Volume 23, Issue 9, September 2007, Pages 1325-1331
نویسندگان
Ren Kong, Xuemei Xu, Weizu Chen, Cunxin Wang, Liming Hu,