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Bioorg Med Chem Lett. 2008 Jun 1;18(11):3192-5. doi: 10.1016/j.bmcl.2008.04.072. Epub 2008 May 1.

New PPARgamma ligands based on 2-hydroxy-1,4-naphthoquinone: computer-aided design, synthesis, and receptor-binding studies.

Author information

1
Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar, Punjab 160 062, India.

Abstract

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.

PMID:
18482837
DOI:
10.1016/j.bmcl.2008.04.072
[Indexed for MEDLINE]

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