Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/5585
Title: Pharmacophore Modeling for Qualitative Prediction of Antiestrogenic Activity
Authors: Brogi, Simone
Maria, Kladi
Constantinos, Vagias
Panagiota, Papazafiri
Vassilios, Roussis
Tafi, Andrea 
Keywords: ESTROGEN-RECEPTOR MODULATORS, DRUG DESIGN, BREAST-CANCER
Issue Date: 2009
Project: None 
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING
Abstract: 
A ligand-based pharmacophore approach for the prediction of antiestrogenic activity to be used as an in silico screening tool for bioactive compounds including natural products was developed using Catalyst HypoGen. The generated pharmacophore hypothesis (HYPO-7) consisted of five features, namely, one hydrophobic (HY1), two hydrophobic aromatic (HY2), one hydrogen-bond acceptor (HBA), and one hydrogen-bond donor (HBD). HYPO-7 successfully predicted the lack of cytotoxicity of a number of new metabolites isolated from the red alga Laurencia glandulifera. Furthermore, a screening of the Asinex Gold Collection database was performed by coupling HYPO-7 with a docking filtration, which resulted in a restricted set of 12 new scaffolds to be investigated as potential SERMs. The inhibitory activity of these compounds was evaluated in vitro using MCF7 human breast adenocarcinoma cell line. Ten out of the twelve compounds exhibited inhibitory activity with IC(50) values between 26 and 188 mu M. This result shows that application of HYPO-7 could assist in the selection of potentially active compounds, thus expediting the hit discovery process
Description: 
19536
URI: http://hdl.handle.net/20.500.12779/5585
ISSN: 1549-9596
DOI: 10.1021/ci900254b
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