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Open AccessArticle

Steroid-Functionalized Titanocenes: Docking Studies with Estrogen Receptor Alpha

Department of Chemistry, University of Puerto Rico, P.O. Box 9019, Mayagüez 00681, Puerto Rico
Environmental and Computational Chemistry Group, School of Pharmaceutical Sciences, University of Cartagena, Cartagena 130014, Colombia
Author to whom correspondence should be addressed.
Academic Editors: Luigi Messori and Wolfgang Weigand
Inorganics 2016, 4(4), 38;
Received: 15 October 2016 / Revised: 14 November 2016 / Accepted: 25 November 2016 / Published: 30 November 2016
(This article belongs to the Special Issue Tumor Inhibiting Metal Complexes)
Estrogen receptor alpha (ERα) is a transcription factor that is activated by hormones, with 17β-estradiol being its most active agonist endogenous ligand. ERα is also activated or inactivated by exogenous ligands. ER is overexpressed in hormone-dependent breast cancer, and one of the treatments for this type of cancer is the use of an ER antagonist to halt cell proliferation. We have previously reported four steroid-functionalized titanocenes: pregnenolone, dehydroepiandrosterone (DHEA), trans-androsterone, and androsterone. These steroids have hormonal activity as well as moderate antiproliferative activity, thus these steroids could act as vectors for the titanocene dichloride to target hormone-dependent cancers. Also, these steroids could increase the antiproliferative activity of the resulting titanocenes based on synergism. In order to elucidate which factors contribute to the enhanced antiproliferative activity of these steroid-functionalized titanocenes, we performed docking studies between ERα and the titanocenes and the steroids. The binding affinities and type of bonding interactions of the steroid-functionalized titanocenes with ERα are herein discussed. View Full-Text
Keywords: steroid-functionalized titanocene; estrogen receptor; hormones; docking study; anticancer drug steroid-functionalized titanocene; estrogen receptor; hormones; docking study; anticancer drug
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MDPI and ACS Style

Gao, L.M.; Maldonado, W.; Narváez-Pita, X.; Carmona-Negrón, J.A.; Olivero-Verbel, J.; Meléndez, E. Steroid-Functionalized Titanocenes: Docking Studies with Estrogen Receptor Alpha. Inorganics 2016, 4, 38.

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