Molecular Dynamic Simulations to Probe Stereoselectivity of Tiagabine Binding with Human GAT1.

ABSTRACT: The human gamma aminobutyric acid transporter subtype 1 (hGAT1) located in the nerve terminals is known to catalyze the neuronal function by the electrogenic reuptake of γ-aminobutyric acid (GABA) with the co-transport of Na⁺ and Cl^- ions. In the past, there has been a major research drive focused on the dysfunction of hGAT1 in several neurological disorders. Thus, hGAT1 of the GABAergic system has been well established as an attractive target for such diseased conditions. Till date, there are various reports about stereo selectivity of -COOH group of tiagabine, a Food and Drug Administration (FDA)-approved hGAT1-selective antiepileptic drug. However, the effect of the stereochemistry of the protonated -NH group of tiagabine has never been scrutinized. Therefore, in t

SUBMITTER: Zafar S 

PROVIDER: S-EPMC7587590 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature