title: Interactions of antiparasitic alkaloids with Leishmania protein targets: a molecular docking analysis.
abstract: BACKGROUND
  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.
  
  
  METHODS
  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.
  
  
  RESULTS
  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.
  
  
  CONCLUSIONS
  This molecular docking study has provided evidence for what classes and structural types of alkaloids may be targeting specific Leishmania protein targets.
authors.affiliation: Department of Chemistry & Biochemistry, Jackson State University, Jackson, MS 39217, USA.
authors.forename: Ifedayo Victor
authors.initials: IV
authors.lastname: Ogungbe
authors.forename: Joseph D
authors.initials: JD
authors.lastname: Ng
authors.forename: William N
authors.initials: WN
authors.lastname: Setzer
mesh_terms: D000470:Alkaloids / Q000737:chemistry* / Q000494:pharmacology; D000981:Antiprotozoal Agents / Q000737:chemistry* / Q000494:pharmacology; D001665:Binding Sites; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology; D005993:Glycerolphosphate Dehydrogenase / Q000037:antagonists & inhibitors / Q000378:metabolism; D018320:Leishmania major / Q000187:drug effects / Q000201:enzymology*; D007894:Leishmania mexicana / Q000187:drug effects / Q000201:enzymology*; D008718:Methionine-tRNA Ligase / Q000037:antagonists & inhibitors / Q000378:metabolism; D062105:Molecular Docking Simulation; D017434:Protein Structure, Tertiary; D015800:Protozoan Proteins / Q000037:antagonists & inhibitors* / Q000378:metabolism; D055672:Static Electricity
chemical_list: D000470:Alkaloids; D000981:Antiprotozoal Agents; D004791:Enzyme Inhibitors; D015800:Protozoan Proteins; D005993:Glycerolphosphate Dehydrogenase; D008718:Methionine-tRNA Ligase