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

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Abstract

FXR is a member of the nuclear receptor superfamily, which 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 FXR. Three novel FXR agonists are reported, namely, one full agonist, more efficient than the endogenous ligand chenodeoxycholic acid, and two partial agonists.

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

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

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