Article

Discovery of non-glycoside sodium-dependent glucose co-transporter 2 (SGLT2) inhibitors by ligand-based virtual screening.

Institute of Biotechnology and Pharmaceutical Research, National Health Research Institutes, Zhunan Town, Miaoli County 350, Taiwan, Republic of China.
Journal of Medicinal Chemistry (impact factor: 4.8). 12/2010; 53(24):8770-4. DOI:10.1021/jm101080v pp.8770-4
Source: PubMed

ABSTRACT 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.

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Keywords

first report
 
ligand-based virtual screening strategy
 
non-glycoside SGLT2 inhibitors
 
novel non-glycosides hits
 
novel SGLT2 inhibitors
 
pharmacophore model
 
pharmacophore model generation
 
structure clustering analysis