Molecular Docking, Design and Pharmacokinetics Study of Some Anti-Epilepsy Compounds

Abstract

To complement experimental study, in-silico molecular docking was carried out to access and understand the interacting binding energy dynamism of some experimental potent anti-epilepsy compounds on the GABAT enzyme’s (A causative agent for epilepsy disorder) binding site. The Autoduck vina docking option of Pyrx multipurpose simulation software was used in this study to perform docking simulations. Four anti-epilepsy drug (AED) candidates was designed (Anti-epilepsy disorders) through a structural based drug technique. All the designed AED candidates shows stable binding interaction energies. Out of the four designed compounds, 9-decyl-8-methyl-6-(1H-1, 2, 4-triazol-1-yl)-9H-purine shows better binding energy with GABAT. The docked energy score of the compound (7.8Kcal/mole) was better than the binding energy scores of the standard anti-epilepsy compounds, Carbamazepine (-6.5kcal/mole) and Valproate (-4.5kcal/mole). With this level of interaction, this drug candidate could bind better on the enzyme’s binding site. Also, the pharmacokinetic properties investigation revealed that all designed AED candidates could be synthesized easily, absorbed, distributed, metabolized and excreted from the body. Therefore, this drug candidate could be synthesized and used effectively for the treatment and management of epilepsy disorder.