Toward a rational design of selective multi-trypanosomatid inhibitors: A computational docking study

L. Michel Espinoza-Fonseca, José G. Trujillo-Ferrara

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13 Scopus citations

Abstract

Compound V7, a benzothiazole which was recently found as selective inhibitor of trypanosomal TIMs, was docked into TIMs from Trypanosoma cruzi, Trypanosoma brucei, Entamoeba histolytica, Plasmodium falciparum, yeast, and human. Structural analyses revealed the importance of the accessibility to the two aromatic clusters located at the dimer's interface for the selective inhibition of trypanosomal TIMs. Thus, it was found that different accessibilities of the protein interface of TIMs plays an important role in the inhibitory activity of benzothiazoles. These findings will contribute to the rational development and improvement of benzothiazoles to be used as multi-trypanosomatid inhibitors.

Original languageEnglish (US)
Pages (from-to)6288-6292
Number of pages5
JournalBioorganic and Medicinal Chemistry Letters
Volume16
Issue number24
DOIs
StatePublished - Dec 15 2006

Keywords

  • Aromatic clusters
  • Computational docking
  • Triosephosphate isomerase
  • Trypanosoma brucei
  • Trypanosoma cruzi
  • Trypanosomatid inhibitors

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