What question did this study set out to answer?

The aim was to identify novel GABA-AT inhibitors from plant-derived compounds as alternatives to existing therapies.

February 14, 2026PharmaceuticalsOpen Access

Discovery of Plant-Derived Natural Compounds as Novel GABA Aminotransferase Inhibitors: Structure-Based Discovery, Experimental Validation, and Molecular Dynamics Analysis

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Research discovers novel GABA-AT inhibitors in plant compounds, suggesting new options for epilepsy treatment.

The aim was to identify novel GABA-AT inhibitors from plant-derived compounds as alternatives to existing therapies.
Conducted virtual screening of 1006 plant-derived compounds using GNINA.
Performed precision docking with aglycone forms for better metabolic relevance.
Conducted molecular dynamics simulations to assess binding stability and energetics.
Quercetin and salvianolic acid A significantly inhibited GABA-AT activity in HepG2 cells.
Quercetin and salvianolic acid A exhibited comparable efficacy to vigabatrin.
Scutellarein showed moderate inhibition consistent with in silico predictions.

Park et al. (2026) studied this question.

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