Development of 3D-QSAR CoMSIA models for 5-(biphenyl-2-yl)-1H-tetrazole derivatives as angiotensin II receptor type 1 (AT₁) antagonists
2013
Choi, Min Ji | Kwon, Gi Hyun | Han, Nam Seok | Yoo, Byoung Wook | Kim, Je Hak | Paik, Soo Heui | Chi, Yong Ha | Yi, Kyŏng-t'ae | Lee, Jae Yeol
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 (rₚᵣₑd ²=0.980). This model would guide the design of backups for Fimasartan (1), a launched oral antihypertensive agent.
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