Selective ligands of estrogen receptor β discovered using pharmacophore mapping and structure-based virtual screening.

ABSTRACT:

Aim

To discover novel ligands of estrogen receptor (ER) β using pharmacophore mapping and structure-based screening.

Methods

A computer-aided strategy combining pharmacophore mapping and structure-based screening was used to screen the Maybridge and Enamine databases. Yeast two-hybrid (Y2H) assay was used to detect the activity and selectivity of the chosen compounds. The transcriptional activities of the chosen compounds were demonstrated with luciferase reporter assays. The anti-proliferative effects of ER antagonists against MCF-7 and MDA-MB-231 breast cancer cells were examined using MTT assay, and the mechanisms of action were analyzed with flow cytometry analysis and Western blotting.

Results

Through in silico screen, 95 compounds were chosen for testing in Y2H

SUBMITTER: Chen L 

PROVIDER: S-EPMC4186986 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature