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

  • Dharmaraj Senthilkumar School of Bio Sciences and Technology, VIT University, Vellore, Tamilnadu
  • Krishnan Anbarasu School of Bio Sciences and Technology, VIT University, Vellore, Tamilnadu
  • Sivaraman Jayanthi School of Bio Sciences and Technology, VIT University, Vellore, Tamilnadu
Keywords: ?-Aminobutyric acid aminotransferase, Epilepsy, Molecular docking

Abstract

Human ?-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.

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Published
2015-01-01
How to Cite
Senthilkumar, D., K. Anbarasu, and S. Jayanthi. “Hexonic Derivatives As Human GABA-AT Inhibitors: A Molecular Docking Approach”. Bangladesh Journal of Pharmacology, Vol. 10, no. 1, Jan. 2015, pp. 1-6, doi:10.3329/bjp.v10i1.20642.
Section
Research Articles