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3D-QSAR studies on sildenafil analogues, selective phosphodiesterase 5 inhibitors

Title
3D-QSAR studies on sildenafil analogues, selective phosphodiesterase 5 inhibitors
Authors
Yoo J.Thai K.-M.Kim D.-K.Lee J.Y.Park H.-J.
Ewha Authors
김대기
SCOPUS Author ID
김대기scopus
Issue Date
2007
Journal Title
Bioorganic and Medicinal Chemistry Letters
ISSN
0960-894XJCR Link
Citation
vol. 17, no. 15, pp. 4271 - 4274
Indexed
SCI; SCIE; SCOPUS WOS scopus
Abstract
Sildenafil, one of selective phosphodiesterase 5 (PDE5) inhibitors, is a widely used oral agent for the treatment of erectile dysfunction. To develop new PDE5 inhibitors with improved therapeutic efficacy, a series of sildenafil analogues have been prepared and their in vitro PDE5 inhibitory activities were evaluated. Their IC50 values ranged from 423 to 0.05 nM. Herein, the results of 3D-QSAR (CoMFA and CoMSIA) analyses on these inhibitors are reported. Both CoMFA and CoMSIA gave reliable models with q2 values >0.75 and r2 values >0.99. The resulting CoMFA and CoMSIA models reveal a good correlation between the contour maps and the active site residues critical for the interaction with inhibitor, and nicely predict the key structural features of new analogues with improved activity and selectivity. © 2007 Elsevier Ltd. All rights reserved.
DOI
10.1016/j.bmcl.2007.05.064
Appears in Collections:
약학대학 > 약학과 > Journal papers
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