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Molecules 2018, 23(4), 894; doi:10.3390/molecules23040894

Identification by Molecular Docking of Homoisoflavones from Leopoldia comosa as Ligands of Estrogen Receptors

1
Department of Pharmacy, Health and Nutritional Sciences, University of Calabria, Ampl. Polifunzionale, Via P. Bucci, 87036 Rende (CS), Italy
2
CNR-NANOTEC, Licryl-UOS Cosenza and CEMIF.Cal, Department of Physics, University of Calabria, Via P. Bucci, 87036 Rende (CS), Italy
3
Department of Environmental Science and Policy–ESP, University of Milan, Via Celoria 2, 20133 Milan, Italy
4
Department of Physics, University of Calabria, Via P. Bucci, 87036 Rende (CS), Italy
*
Authors to whom correspondence should be addressed.
Academic Editors: Jean Jacques Vanden Eynde, Annie Mayence and Tien L. Huang
Received: 21 March 2018 / Revised: 9 April 2018 / Accepted: 10 April 2018 / Published: 12 April 2018
View Full-Text   |   Download PDF [25666 KB, uploaded 13 April 2018]   |  

Abstract

The physiological responses to estrogen hormones are mediated within specific tissues by at least two distinct receptors, ERα and ERβ. Several natural and synthetic molecules show activity by interacting with these proteins. In particular, a number of vegetal compounds known as phytoestrogens shows estrogenic or anti-estrogenic activity. The majority of these compounds belongs to the isoflavones family and the most representative one, genistein, shows anti-proliferative effects on various hormone-sensitive cancer cells, including breast, ovarian and prostate cancer. In this work we describe the identification of structurally related homoisoflavones isolated from Leopoldia comosa (L.) Parl. (L. comosa), a perennial bulbous plant, potentially useful as hormonal substitutes or complements in cancer treatments. Two of these compounds have been selected as potential ligands of estrogen receptors (ERs) and the interaction with both isoforms of estrogen receptors have been investigated through molecular docking on their crystallographic structures. The results provide evidence of the binding of these compounds to the target receptors and their interactions with key residues of the active sites of the two proteins, and thus they could represent suitable leads for the development of novel tools for the dissection of ER signaling and the development of new pharmacological treatments in hormone-sensitive cancers. View Full-Text
Keywords: natural compounds; molecular docking; estrogen receptors; ligand interactions natural compounds; molecular docking; estrogen receptors; ligand interactions
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Grande, F.; Rizzuti, B.; Occhiuzzi, M.A.; Ioele, G.; Casacchia, T.; Gelmini, F.; Guzzi, R.; Garofalo, A.; Statti, G. Identification by Molecular Docking of Homoisoflavones from Leopoldia comosa as Ligands of Estrogen Receptors. Molecules 2018, 23, 894.

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