کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1372286 | 981868 | 2013 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Development of 3D-QSAR CoMSIA models for 5-(biphenyl-2-yl)-1H-tetrazole derivatives as angiotensin II receptor type 1 (AT1) antagonists
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
As a development strategy for backups of Fimasartan (1), a comparative molecular similarity indices analysis (CoMSIA) of a set of sixty-five 5-(biphenyl-2-yl)-1H-tetrazole derivatives has been performed to find out the pharmacophore elements for angiotensin II receptor type 1 (AT1) blockade. The most potent compound containing pyrimidin-4(3H)-one ring, Fimasartan (1) was used to align the molecules. As a result, we obtained 3D-QSAR model which provided good predictivity for both the training set (q2 = 0.846, r2 = 0.975) and the external test set (rpred2=0.980). This model would guide the design of backups for Fimasartan (1), a launched oral antihypertensive agent.
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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 23, Issue 16, 15 August 2013, Pages 4540–4546
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 23, Issue 16, 15 August 2013, Pages 4540–4546
نویسندگان
Min Ji Choi, Gi Hyun Kwon, Nam Seok Han, Byoung Wook Yoo, Je Hak Kim, Soo Heui Paik, Yong Ha Chi, Kyung-Tae Lee, Jae Yeol Lee,