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Identification of levothyroxine antichagasic activity through computer-aided drug repurposing.

Carolina L BelleraDarío E BalcazarLucas AlbercaCarlos A LabriolaAlan TaleviCarolina Carrillo
Published in: TheScientificWorldJournal (2014)
Cruzipain (Cz) is the major cysteine protease of the protozoan Trypanosoma cruzi, etiological agent of Chagas disease. A conformation-independent classifier capable of identifying Cz inhibitors was derived from a 163-compound dataset and later applied in a virtual screening campaign on the DrugBank database, which compiles FDA-approved and investigational drugs. 54 approved drugs were selected as candidates, 3 of which were acquired and tested on Cz and T. cruzi epimastigotes proliferation. Among them, levothyroxine, traditionally used in hormone replacement therapy in patients with hypothyroidism, showed dose-dependent inhibition of Cz and antiproliferative activity on the parasite.
Keyphrases
  • replacement therapy
  • trypanosoma cruzi
  • smoking cessation
  • drug administration
  • adverse drug
  • drug induced
  • molecular dynamics simulations
  • clinical trial
  • emergency department
  • crystal structure