Abstract
POM virtual screening and docking of compounds 2-iminobenzimidazoles (IBIZ) as a novel class of trypanothione reductase inhibitors are described. These 2-IBIZ display potent trypanocidal activity against
Trypanosoma brucei rhodesiense
, with low cytotoxicity. A hypothetical mechanism based on bioinformatic analyses is proposed. The ligands with two neighbor pockets leading to bimetallic (M-Ligand-M/enzyme) complexes are more active than similar ligand without the two terminal arms.
Graphical abstract