Aims: Discovery of new Glo-I inhibitors as potential anticancer agents.
Background: Glyoxalase system is ubiquitous system in human cells which has been examined
thoroughly for its role in cancerous diseases. It performs detoxifying endogenous harmful metabolites,
mainly methylglyoxal (MG) into non-toxic bystanders.
Objective: Structure based model Hypo(2ZA0_2_02) combined with 3D-QSAR modeling were
applied to predict glyoxalase I inhibition and to explain their activity.
Methods: Currently, high throughput screening approach was used to investigate the activity of inhouse
database composed of 205 compounds.
Results: 15 compounds were found active as glyoxalase I inhibitors. The 15 candidates showed
more than 50% inhibition with low micromolar IC50 ranges between 5.0 to 42.0 μM.
Conclusion: They have been successfully mapped and fitted the Hypo(2ZA0_2_02) model which
explain the presence of anti-glyoxalase I activity.
This model could be used in future for further development of new and novel glyoxylase I inhibitors.