FlexX-based molecular docking study was employed to identify 2-hydroxy-1,4-naphthoquinone as a new 'acidic head group' for the design of a novel series of PPARgamma ligands. To provide the proof of concept, designed molecules were synthesized and evaluated in a standard radioligand-binding assay. Out of eight molecules, four were found to bind to the murine PPARgamma with IC(50) ranging from 0.2 to 56.2 microM as compared to standard pioglitazone, with IC(50) of 0.7 microM.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.bmcl.2008.04.072 | DOI Listing |
Publication Analysis
Top Keywords
ppargamma ligands
8
ligands based
4
based 2-hydroxy-14-naphthoquinone
4
2-hydroxy-14-naphthoquinone computer-aided
4
computer-aided design
4
design synthesis
4
synthesis receptor-binding
4
receptor-binding studies
4
studies flexx-based
4
flexx-based molecular
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!