کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1397174 1501240 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Radial distribution function descriptors: an alternative for predicting A2 A adenosine receptors agonists
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Radial distribution function descriptors: an alternative for predicting A2 A adenosine receptors agonists
چکیده انگلیسی

The Radial Distribution Function approach has been applied to the study of the A2 A adenosine receptors agonist effect of 29 adenosine analogues: N6–arylcarbamoyl, 2-arylalkynyl-N6–arylcarbamoyl, and N6–carboxamido derivatives. A model able to describe around 85% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, no one of nine different approaches, including the use of Galvez Topological Charges indexes, BCUT, Geometrical, 2D autocorrelations, Topological, Randić Molecular profile, WHIM, 3D-MORSE and GETAWAY descriptors were able to explain more than 78% of the variance in the mentioned property with the same number of variables in the equation. Finally, the model support that the bulkiness and stereoselectivity play an important role in the affinity for this receptor in this kind of compounds.

The RDF approach has been applied to the study of the A2A adenosine receptors agonist. A model able to describe around 85% of the variance in the experimental activity was developed. In contrast, no one of nine different approaches were able to explain more than 78% of the variance in the mentioned property.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Medicinal Chemistry - Volume 41, Issue 1, January 2006, Pages 56–62
نویسندگان
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