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

Jakyung Yoo, Khac Minh Thai, Dae Kee Kim, Ju Young Lee, Hyun Ju Park

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23 Scopus citations


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.

Original languageEnglish
Pages (from-to)4271-4274
Number of pages4
JournalBioorganic and Medicinal Chemistry Letters
Issue number15
StatePublished - 1 Aug 2007

Bibliographical note

Funding Information:
This research was supported by a Grant (CBM2-B513-001-1-0-0) from the Center for Biological Modulators of the 21st Century Frontier R&D Program, the Ministry of Science, Republic of Korea.


  • 3D-QSAR modeling
  • PDE5 inhibitors
  • SK3530


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