Luca Dellafiora
Hybrid in silico/in vitro target fishing to assign function to “orphan” compounds of food origin: the case of the fungal metabolite atromentin
Dellafiora, Luca; Aichinger, Georg; Geib, Elena; Sánchez-Barrionuevo, Leyre; Brock, Matthias; Cánovas, David; Dall'Asta, Chiara; Marko, Doris
Authors
Georg Aichinger
Elena Geib
Leyre Sánchez-Barrionuevo
MATTHIAS BROCK Matthias.Brock@nottingham.ac.uk
Associate Professor
David Cánovas
Chiara Dall'Asta
Doris Marko
Abstract
Many small molecules of food origin may effect human health but lack an adequate description of their biological activity. To fill this knowledge gap, a first-line workflow is needed to assign putative functions, rank the endpoints for testing and guide wet-lab experiments. In this framework, the identification of potential biological targets can be used to probe the activity of orphan compounds using a so-called “target fishing” approach. Here, we present a proof of concept study using an in silico/in vitro target fishing approach on the fungal secondary metabolite atromentin. The procedure relies on a computational screening for activity identification coupled with experimental trials for dose-response characterization. Computational results identified estrogen receptors and 17-β-hydroxysteroid dehydrogenase as potential targets. Experiments confirmed a weak estrogenic activity, supporting the reliability of the procedure. Despite limited estrogenicity of atromentin, the proposed inhibition of 17-β-hydroxysteroid dehydrogenase should be considered as a source for endocrine disruptive effects.
Citation
Dellafiora, L., Aichinger, G., Geib, E., Sánchez-Barrionuevo, L., Brock, M., Cánovas, D., …Marko, D. (2019). Hybrid in silico/in vitro target fishing to assign function to “orphan” compounds of food origin: the case of the fungal metabolite atromentin. Food Chemistry, 270, 61-69. https://doi.org/10.1016/j.foodchem.2018.07.027
Journal Article Type | Article |
---|---|
Acceptance Date | Jul 2, 2018 |
Online Publication Date | Jul 4, 2018 |
Publication Date | Jan 1, 2019 |
Deposit Date | Aug 13, 2018 |
Publicly Available Date | Jul 5, 2019 |
Journal | Food Chemistry |
Print ISSN | 0308-8146 |
Electronic ISSN | 1873-7072 |
Publisher | Elsevier |
Peer Reviewed | Peer Reviewed |
Volume | 270 |
Pages | 61-69 |
DOI | https://doi.org/10.1016/j.foodchem.2018.07.027 |
Keywords | Atromentin; Target fishing; Estrogenic activity; Fungal metabolite; Activity assignment; 17-β-Hydroxysteroid dehydrogenase |
Public URL | https://nottingham-repository.worktribe.com/output/1029080 |
Publisher URL | https://www.sciencedirect.com/science/article/pii/S030881461831166X?via%3Dihub#! |
Additional Information | This article is maintained by: Elsevier; Article Title: Hybrid in silico/in vitro target fishing to assign function to “orphan” compounds of food origin – The case of the fungal metabolite atromentin; Journal Title: Food Chemistry; CrossRef DOI link to publisher maintained version: https://doi.org/10.1016/j.foodchem.2018.07.027; Content Type: article; Copyright: © 2018 Elsevier Ltd. All rights reserved. |
Contract Date | Aug 14, 2018 |
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