Background: Thiazol-2-ethylamine is recently reported to be an interesting
scaffold having antitrypansomal activity for the treatment of sleeping sickness.
Methods: Statistically significant, robust and validated regression-based QSAR
models are constructed for a series of antitrypansomal thiazol-2-ethylamines.
Moreover, classification-based QSAR analyses (linear discriminant analysis and
Bayesian classification modelling) are also performed to identify the important
structural features controlling antitrypanosomal activity.
Results: Molecular fingerprints such as N-piperidinyl and 2-fluorophenyl functions
may be responsible for higher antitrypanosomal activity whereas compounds with
chlorophenyl moiety and compounds with unsaturated nitrogen atom possess poor
activity. These results are supported by the regression-based QSAR model as well as
the SAR observations.
Conclusion: Finally, fifteen new compounds bearing thiazol-2-ethylamine scaffold
are designed and predicted along with their drug-likeness properties. Therefore, this
study may provide important structural aspects of designing new antitrypansomal
agents with higher activity.