Discovery of Non-Glycoside Sodium-Dependent Glucose Co-Transporter 2 (SGLT2) Inhibitors by Ligand-Based Virtual Screening
详细信息 查看全文
- 作者：Jian-Sung Wu ; Yi-Hui Peng ; Jiun-Ming Wu ; Chieh-Jui Hsieh ; Szu-Huei Wu ; Mohane Selvaraj Coumar ; Jen-Shin Song ; Jinq-Chyi Lee ; Chi-Hui Tsai ; Chiung-Tong Chen ; Yu-Wei Liu ; Yu-Sheng Chao ; Su-Ying Wu
- 刊名：Journal of Medicinal Chemistry
- 出版年：2010
- 出版时间：December 23, 2010
- 年：2010
- 卷：53
- 期：24
- 页码：8770-8774
- 全文大小：791K
- 年卷期：v.53,no.24(December 23, 2010)
- ISSN：1520-4804
文摘
A ligand-based virtual screening strategy (a combination of pharmacophore model generation, shape-based scoring, and structure clustering analysis) was developed to discover novel SGLT2 inhibitors. The best pharmacophore model, generated from eight glycoside inhibitors, was utilized to virtually screen three chemical databases that led to the identification of three non-glycoside SGLT2 inhibitors. This is the first report of the generation of a pharmacophore model from glycosides that has then been used to discover novel non-glycosides hits.