Screening and identification of novel inhibitors against human 4-aminobutyrate-aminotransferase: A computational approach

Abstract

4-Aminobutyrate aminotransferase (GABA) receptors are the key mediators of quick inhibitory synaptic transmission in the midpoint of the nervous system in mammalian. Dysfunction of GABA receptors contributes the genetic disorders and chronic neurological disorders include childhood absence epilepsy, juvenile myoclonic epilepsy, adolescent myoclonic epilepsy, and seizures. They get affected by mutations of GABA subunit genes from the brain. The neurological diseases of Huntington, Alzheimer, Epilepsy and Parkinsonism are affecting due to the mutation of GABA levels. Thus, this study has chosen 32 molecules from thirty-one medicinal plants, after which we executed significant computational approaches such as homology modeling, molecular docking and absorption, distribution, metabolism, and excretion (ADME). In the computational approaches, the analogue O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]pentofuranosyl-(1-3) pentopyranosyl-(1-4)pentose showed the superior docking scores of −9.336 with well binding affinities. Moreover, the natural molecules rosmarinic acid, curcumin and mangiferin were close to that of superior one. Based on this scrutinizes, we concluded that the top ranking molecules can be considered as a suitable drug candidate for GABA causing problems.