کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1395338 1501204 2009 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas
چکیده انگلیسی

A linear quantitative structure–activity relationship (QSAR) model is presented for modeling and predicting the inhibition of CXCR3 receptor. The model was produced by using the multiple linear regression (MLR) technique on a database that consists of 32 recently discovered 4-N-aryl-[1,4] diazepane ureas. The key conclusion of this study is that 3k, ChiInf8, ChiInf0, AtomCompTotal and ClogP affect significantly the inhibition of CXCR3 receptor by diazepane ureas. The selected physicochemical descriptors serve as a first guideline for the design of novel and potent antagonists of CXCR3.

A linear quantitative structure–activity relationship (QSAR) model is presented for modeling and predicting the inhibition of CXCR3 receptor. The model was produced by using the multiple linear regression (MLR) technique on a database that consists of 32 recently discovered 4-N-aryl-[1,4] diazepane ureas. The key conclusion of this study is that kappa3, ChiInf8, ChiInf0, AtomCompTotal and C log P affect significantly the inhibition of CXCR3 receptor by diazepane ureas. The selected physicochemical descriptors serve as a first guideline for the design of novel and potent antagonists of CXCR3.log(1/IC50)=3.99−2.58ChiInf0−2.35ChiInf8−8.85−10−3AtomCompTot+7.78−10−1k3+1.94−10−1CLogPR2=0.82RMS=0.21F=16.94Q2=0.71SPRESS=0.23n=25Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Medicinal Chemistry - Volume 44, Issue 2, February 2009, Pages 877–884
نویسندگان
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