Hexonic derivatives as human GABA-AT inhibitors: A molecular docking approach

Abstract

Human γ-aminobutyric acid aminotransferase (GABA-AT), a pyridoxal phosphate dependent enzyme is responsible for the degradation of the inhibitory neurotransmitter GABA. Currently, GABA-AT is a potential drug target for epilepsy due to the selective inhibition in brain. In this computational study, we mainly focus on screening of novel lead candidates against GABA-AT using hexonic derivatives. Structure based virtual screening is performed in Vina that screened top hits based on least binding affinity. Further re-docking on hits is performed in AutoDock results in identification of leads with favorable binding energy and hydrogen bond interactions confirmed the effective inhibition. In conclusion, leads 3-aminohex-5-enoic acid and AG-E-60842 can acts as specific leads for GABA-AT and assist in discovery of novel anti-epileptic drugs.