Format

Send to

Choose Destination
Bioorg Med Chem. 2008 Jun 1;16(11):6207-17. doi: 10.1016/j.bmc.2008.04.035. Epub 2008 Apr 18.

Identification of non-lipid LPA3 antagonists by virtual screening.

Author information

1
Department of Chemistry and Computational Research on Materials Institute, The University of Memphis, Memphis, TN 38152, USA.

Abstract

In the present study, we utilized virtual screening to identify LPA(3) antagonists. We have developed a three-point structure-based pharmacophore model based on known LPA(3) antagonists. This model was used to mine the NCI database. Docking, pharmacophore development, and database mining produced new, non-lipid leads. Experimental testing of seven computationally selected pharmacophore hits produced one potentiator and three antagonists, one of which displays both LPA(3) selectivity and nanomolar potency. Similarity searching in the ChemBridge database using the most promising lead as the search target produced four additional LPA(3) antagonists and a potent dual LPA(1&2) antagonist.

PMID:
18467108
PMCID:
PMC2483252
DOI:
10.1016/j.bmc.2008.04.035
[Indexed for MEDLINE]
Free PMC Article

Supplemental Content

Full text links

Icon for Elsevier Science Icon for PubMed Central
Loading ...
Support Center