کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1399500 1501186 2010 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase
چکیده انگلیسی

A series of quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase were subjected to three-dimensional quantitative structure–activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches. The CoMFA model includes steric and electrostatic fields for the training set with the cross-validated q2 value of 0.67 and the non-cross-validated r2 value of 0.98. The cross-validated q2 value of CoMSIA Model is 0.76 and the non-cross-vaildated r2 value is 0.99. From the cross-validated results, it can be seen that the CoMSIA model has a better predictive ability than CoMFA model. Based on the above results, the CoMFA and CoMSIA analyses can be used in the design of more potent HIV-1 integrase inhibitors.

3D-QSAR studies were performed on 48 HIV-1 integrase inhibitors by CoMFA and CoMSIA methods.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Medicinal Chemistry - Volume 45, Issue 8, August 2010, Pages 3413–3419
نویسندگان
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