ANTHRAQUINONES: A SCAFFOLD HOPE TO NOVEL γ-AMINO BUTYRIC ACID AMINOTRANSFERASE INHIBITORS
Abstract
γ-amino butyric acid aminotransferase (GABA-AT) is a pyridoxal phosphate (PLP) dependent enzyme that catalyses the
degradation of γ-amino butyric acid (GABA). γ-amino butyric acid aminotransferase (GABA-AT) inhibitors are used to treat epilepsy.
Objective: The aim of this study was to search anthraquinone scaffolds as novel GABA-AT inhibitors using virtual screening based approach.
Materials and Methods: AutoDock Tools® 1.4.6 and MGL Tools®
1.5.4 software were used to find out binding score, inhibition constant and
conformational poses of the ligands inside the active site. AutoDock uses interaction maps to generate ensemble of low energy conformations and
AMBER force field to estimate the free energy of binding of a ligand to its target. Result and Discussion: Estimated binding energies of top
scoring molecules (derivatives of the natural product anthraquinone) were found quite low (e-53M) as compared to that of vigabtrin (-5.5
Kcal/mol). Conclusion: These theoretical findings suggesting, the utility of virtual screening as a computational tool as well as significance of
anthraquinone scaffolds as potential GABA-AT in-activators.
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