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Current Pharmaceutical Design

Editor-in-Chief

ISSN (Print): 1381-6128
ISSN (Online): 1873-4286

Computational Drug Repositioning by Target Hopping: A Use Case in Chagas Disease

Author(s): V. Joachim Haupt, Jesús E. Aguilar Uvalle, Sebastian Salentin, Simone Daminelli, Franziska Leonhardt, Janez Konc and Michael Schroeder

Volume 22, Issue 21, 2016

Page: [3124 - 3134] Pages: 11

DOI: 10.2174/1381612822666160224143008

Price: $65

Abstract

Background: Drug repositioning aims to identify novel indications for existing drugs. One approach to repositioning exploits shared binding sites between the drug targets and other proteins. Here, we review the principle and algorithms of such target hopping and illustrate them in Chagas disease, an in Latin America widely spread, but neglected disease. Conclusion: We demonstrate how target hopping recovers known treatments for Chagas disease and predicts novel drugs, such as the antiviral foscarnet, which we predict to target Farnesyl Pyrophosphate Synthase in Trypanosoma cruzi, the causative agent of Chagas disease.

Keywords: Drug repositioning, drug re-purposing, structural bioinformatics, structure alignment, drug discovery, Chagas disease, target hopping.


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