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

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

Volume: 22 Issue: 21

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

Affiliation:

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

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.

Cite this article as:

Joachim Haupt V., E. Aguilar Uvalle Jesús, Salentin Sebastian, Daminelli Simone, Leonhardt Franziska, Konc Janez and Schroeder Michael, Computational Drug Repositioning by Target Hopping: A Use Case in Chagas Disease, Current Pharmaceutical Design 2016; 22(21) . https://dx.doi.org/10.2174/1381612822666160224143008