title: Computational and Investigative Study of Flavonoids Active Against Typanosoma cruzi and Leishmania spp.
abstract: Flavonoid compounds active against Trypanosoma cruzi and Leishmania species were submitted to several methodologies in silico: docking with the enzymes cruzain and trypanothione reductase (from T. cruzi), and N-myristoyltransferase, dihydroorotate dehydrogenase, and trypanothiona reductase (from Leishmania spp). Molecular maps of the complexes and the ligands were calculated. In order to compare and evaluate the antioxidant activity of the flavonoids with their antiprotozoal activity, quantum parameters were calculated. Considering the energies, interactions, and hydrophobic surfaces calculated, the flavonoids chrysin dimethyl ether against T. cruzi, and ladanein against Leishmania sp. presented the best results. The antioxidant activity did not show any correlation with anti-parasitic activity; only chrysin and its dimethyl ether showed favorable anti-parasitic results. This study hopes to contribute to existing research on these natural products against these tropical parasites.
authors.forename: Frederico F
authors.initials: FF
authors.lastname: Ribeiro
authors.forename: Francisco J B M
authors.initials: FJ
authors.lastname: Junior
authors.forename: Marcelo S
authors.initials: MS
authors.lastname: da Silva
authors.forename: Marcus Tullius
authors.initials: MT
authors.lastname: Scotti
authors.forename: Luciana
authors.initials: L
authors.lastname: Scotti
mesh_terms: D000981:Antiprotozoal Agents / Q000737:chemistry* / Q000494:pharmacology; D019295:Computational Biology; D000090722:Dihydroorotate Dehydrogenase; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D005419:Flavonoids / Q000737:chemistry* / Q000494:pharmacology; D007891:Leishmania / Q000737:chemistry / Q000187:drug effects* / Q000201:enzymology; D015394:Molecular Structure; D009247:NADH, NADPH Oxidoreductases / Q000037:antagonists & inhibitors / Q000737:chemistry; D044925:Oxidoreductases Acting on CH-CH Group Donors / Q000037:antagonists & inhibitors / Q000737:chemistry; D015800:Protozoan Proteins / Q000037:antagonists & inhibitors / Q000737:chemistry; D014349:Trypanosoma cruzi / Q000737:chemistry / Q000187:drug effects* / Q000201:enzymology
chemical_list: D000981:Antiprotozoal Agents; D000090722:Dihydroorotate Dehydrogenase; D004791:Enzyme Inhibitors; D005419:Flavonoids; D015800:Protozoan Proteins; D044925:Oxidoreductases Acting on CH-CH Group Donors; D009247:NADH, NADPH Oxidoreductases; C049608:trypanothione reductase