Leishmaniases are diseases caused by species of the protozoan parasite, Leishmania.  Leishmaniasis, like most other diseases endemic to the tropics, lacks an effective, safe, and affordable chemotherapy.  A number of plant-derived coumarins have been shown to exhibit in-vitro antileishmanial or antitrypanosomal activity. Thirty-seven natural coumarins which had previously exhibited antiparasitic activity were screened in silico against potential Leishmania drug targets using a molecular docking approach, and twenty-two protein targets were examined in this study.  The protein target that showed the most �hits� (i.e., the largest number of coumarin ligands that exhibited selective docking energies) was Leishmania major methionyl-tRNA synthetase.  Two coumarin ligands showed remarkably strong docking to several protein targets:  umbelliprenin and mammea A/AA. This in-silico molecular docking study has revealed potential biomolecular targets of plant-derived coumarins with antileishmanial activity.  The results could provide the framework for synthetic modification or de novo synthesis based on this structural manifold.

Molecular docking investigation of antileishmanial plant-derived coumarins

245th National Meeting (2013)

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