Current computer-aided drug design · 2020
Combined High Throughput Screening with QSAR Analysis Unravelling Potential Glyoxalase-I Inhibitors.
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Al-Sha'er Mahmoud A, Al-Balas Qosay A, Hassan Mohammad A
Аннотация
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.
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.