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Development of 3D-QSAR CoMSIA models for 5-(biphenyl-2-yl)-1H-tetrazole derivatives as angiotensin II receptor type 1 (AT1) antagonists.
- Source :
-
Bioorganic & Medicinal Chemistry Letters . Aug2013, Vol. 23 Issue 16, p4540-4546. 7p. - Publication Year :
- 2013
-
Abstract
- Abstract: 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 (q 2 =0.846, r 2 =0.975) and the external test set . This model would guide the design of backups for Fimasartan (1), a launched oral antihypertensive agent. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 0960894X
- Volume :
- 23
- Issue :
- 16
- Database :
- Academic Search Index
- Journal :
- Bioorganic & Medicinal Chemistry Letters
- Publication Type :
- Academic Journal
- Accession number :
- 89349525
- Full Text :
- https://doi.org/10.1016/j.bmcl.2013.06.041