Computational Methods to Discover Compounds for the Treatment of Chagas Disease

Adv Protein Chem Struct Biol. 2018;113:119-142. doi: 10.1016/bs.apcsb.2018.03.005. Epub 2018 Mar 16.


Infectious diseases continue to be a major public health. Among these diseases, American trypanosomiasis or Chagas disease (CD) is a major cause of morbidity and death for millions of people in Latin America. The two drugs currently available for the treatment of CD have poor efficacy and major side effects. Thus, there is a pressing need to develop safe and effective drugs against this disease. Herein we review the diversity and coverage of chemical space of compounds tested as inhibitors of Trypanosoma cruzi, a parasite causing CD. We also review major molecular targets currently pursued to kill the parasite and recent computational approaches to identify inhibitors for such targets.

Keywords: Chemical space; Chemoinformatics; Docking; Molecular dynamics; Pharmacophore modeling; Target fishing; Virtual screening.

Publication types

  • Review

MeSH terms

  • Antiparasitic Agents / chemistry
  • Antiparasitic Agents / pharmacology*
  • Chagas Disease / drug therapy*
  • Chagas Disease / parasitology
  • Drug Discovery*
  • Humans
  • Molecular Docking Simulation*
  • Trypanosoma cruzi / drug effects


  • Antiparasitic Agents