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Future Med Chem. 2013 Oct;5(15):1777-99. doi: 10.4155/fmc.13.114.

Interactions of antiparasitic alkaloids with Leishmania protein targets: a molecular docking analysis.

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  • 1Department of Chemistry & Biochemistry, Jackson State University, Jackson, MS 39217, USA.



Leishmaniasis is a collection of chronic diseases caused by protozoa of the genus Leishmania. Current antileishmanial chemotherapeutics have demonstrated adverse side effects and therefore R&D into new safer alternative treatments are needed.


A molecular docking analysis has been carried out to assess possible Leishmania biochemical targets of antiparasitic alkaloids. A total of 209 antiparasitic alkaloids were docked with 24 Leishmania protein targets.


The strongest docking alkaloid ligands were flinderoles A and B and juliflorine with Leishmania major methionyl-tRNA synthetase; juliflorine, juliprosine, prosopilosidine and prosopilosine with Leishmania mexicana glycerol-3-phosphate dehydrogenase; and ancistrogriffithine A with L. major N-myristoyl transferase.


This molecular docking study has provided evidence for what classes and structural types of alkaloids may be targeting specific Leishmania protein targets.

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