An In-Silico Investigation of Anti-Chagas Phytochemicals

ISSN: 2212-3938 (Online)
ISSN: 1574-8847 (Print)

Volume 12, 4 Issues, 2017

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Current Clinical Pharmacology

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Arduino A. Mangoni
Flinders University and Flinders Medical Centre
Adelaide, SA

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An In-Silico Investigation of Anti-Chagas Phytochemicals

Current Clinical Pharmacology, 9(3): 205-257.

Author(s): Stephanie F. McCulley and William N Setzer.

Affiliation: Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA.


Over 18 million people in tropical and subtropical America are afflicted by American trypanosomiasis or Chagas disease. In humans, symptoms of the disease include fever, swelling, and heart and brain damage, usually leading to death. There is currently no effective treatment for this disease. Plant products continue to be rich sources of clinically useful drugs, and the biodiversity of the Neotropics suggests great phytomedicinal potential. Screening programs have revealed numerous plant species and phytochemical agents that have shown in-vitro or in-vivo antitrypanosomal activity, but the biochemical targets of these phytochemicals are not known. In this work, we present a molecular docking analysis of Neotropical phytochemicals, which have already demonstrated antiparasitic activity against Trypanosoma cruzi, with potential druggable protein targets of the parasite. Several protein targets showed in-silico selectivity for trypanocidal phytochemicals, including trypanothione reductase, pteridine reductase 2, lipoamide dehydrogenase, glucokinase, dihydroorotate dehydrogenase, cruzain, dihydrofolate-reductase/thymidylate-synthase, and farnesyl diphosphate synthase. Some of the phytochemical ligands showed notable docking preference for trypanothione reductase, including flavonoids, fatty-acid-derived oxygenated hydrocarbons, geranylgeraniol and the lignans ganschisandrine and eupomatenoid-6.


Chagas disease, molecular docking, Trypanosoma cruzi.

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Article Details

Volume: 9
Issue Number: 3
First Page: 205
Last Page: 257
Page Count: 53
DOI: 10.2174/157488470903140806114147
Price: $58

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