کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1408702 1501769 2013 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Combined 3D-QSAR modeling and molecular docking study on azacycles CCR5 antagonists
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Combined 3D-QSAR modeling and molecular docking study on azacycles CCR5 antagonists
چکیده انگلیسی


• We developed QSAR models for a series of 41 azacycles CCR5 antagonists using CoMFA, CoMSIA and Topomer CoMFA methods.
• Molecular docking method was used to analyses possible interactions between CCR5 and azacycles derivatives.
• The results of molecular docking and 3D-QSAR studies supported one another.
• A set of novel derivatives with predicted activities were designed.

The beta chemokine receptor 5 (CCR5) is an attractive target for pharmaceutical industry in the HIV-1, inflammation and cancer therapeutic areas. In this study, we have developed quantitative structure activity relationship (QSAR) models for a series of 41 azacycles CCR5 antagonists using comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), and Topomer CoMFA methods. The cross-validated coefficient q2 values of 3D-QASR (CoMFA, CoMSIA, and Topomer CoMFA) methods were 0.630, 0.758, and 0.852, respectively, the non-cross-validated R2 values were 0.979, 0.978, and 0.990, respectively. Docking studies were also employed to determine the most probable binding mode. 3D contour maps and docking results suggested that bulky groups and electron-withdrawing groups on the core part would decrease antiviral activity. Furthermore, docking results indicated that H-bonds and π bonds were favorable for antiviral activities. Finally, a set of novel derivatives with predicted activities were designed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1045, 6 August 2013, Pages 35–41
نویسندگان
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