Identification of an antiepileptic lead compound with a more selective activity and its analogues for GABA-AT using in silico approach

To identify the most active antiepileptic compound, we undertook a structure-based design approach that used three-dimensional structural model of the γ-aminobutyrate aminotransferase and GABA-AT protein, and molecular docking simulations of newer agents, 4-bromophenyl-substituted aryl semicarbazones, sulphonamide derivative-hydrophobic domain, 1,2,4-thiadiazoles, p-nitrophenyl semicarbazones and aryl semicarbazones groups. Autodock 4.0 and visual molecular dynamics VMD were used for docking and ligand–protein interactions, respectively. Based on these in silico methods, a new lead compound has been identified on the basis of strong interactions and MES value, which leads to the formation of structural analogues from the active lead compound. These new structural analogues can be useful for the design of future targets and development of new drugs.