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Designing Novel Inhibitors of Trypanosoma brucei

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In Silico Models for Drug Discovery

Part of the book series: Methods in Molecular Biology ((MIMB,volume 993))

Abstract

Computational simulations of essential biological systems in pathogenic organisms are increasingly being used to reveal structural and dynamical features for targets of interest. At the same time, increased research efforts, especially from academia, have been directed toward drug discovery for neglected tropical diseases. Although these diseases cripple large populations in less fortunate parts of the world, either very few new drugs are being developed or the available treatments for them have severe side effects, including death. This chapter walks readers through a computational investigation used to find novel inhibitors to target one of these neglected diseases, African sleeping sickness (human African trypanosomiasis). Such studies may suggest novel small-molecule compounds that could be considered as part of an early-stage drug discovery effort. As an example target protein of interest, we focus on the essential protein RNA-editing ligase 1 (REL1) in Trypanosoma brucei, the causative agent of human African trypanosomiasis.

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Acknowledgments

This work was funded in part by the National Institutes of Health through the NIH Director’s New Innovator Award Program DP2-OD007237 to R.E.A.

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Authors and Affiliations

  1. Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA, USA

    Özlem Demir & Rommie E. Amaro

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  1. Özlem Demir
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  2. Rommie E. Amaro
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  1. , Dept. of Microbiology & Immunology, Drexel University College of Medicine, Queen Lane 2900, Philadelphia, 19129, Pennsylvania, USA

    Sandhya Kortagere

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Demir, Ö., Amaro, R.E. (2013). Designing Novel Inhibitors of Trypanosoma brucei . In: Kortagere, S. (eds) In Silico Models for Drug Discovery. Methods in Molecular Biology, vol 993. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-62703-342-8_15

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  • DOI: https://doi.org/10.1007/978-1-62703-342-8_15

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