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Discovery of new FXR agonists based on 6-ECDCA binding properties by virtual screening and molecular docking

Abstract

FXR is a member of the nuclear receptor superfamily, regulates the expression of various genes involved in bile acid, lipid and glucose metabolism. Targeting FXR with small molecules has been exploited to treat lipid-related disorders and diseases such as cholestasis, gallstones and hepatic disorders. In this work we expand the existing pool of known FXR agonists using a fast hit-to-lead structure-based pharmacophore and docking screening protocol. A set of 25 molecules was selected after screening a large database of commercial chemicals, and experimental tests were carried out to demonstrate their ability to activate the FXR. Three novel FXR agonists are reported, one full agonist, more efficient than the endogenous ligand chenodeoxycholic acid, and two partial agonists.

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Publication details

The article was received on 28 May 2018, accepted on 28 Jun 2018 and first published on 04 Jul 2018


Article type: Research Article
DOI: 10.1039/C8MD00272J
Citation: Med. Chem. Commun., 2018, Accepted Manuscript
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    Discovery of new FXR agonists based on 6-ECDCA binding properties by virtual screening and molecular docking

    A. Giancristofaro, A. J.M. Moura Barbosa, A. Ammazzalorso, P. Amoia, B. De Filippis, M. Fantacuzzi, L. Giampietro, C. M. Maccallini and R. Amoroso, Med. Chem. Commun., 2018, Accepted Manuscript , DOI: 10.1039/C8MD00272J

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