Molecular Docking Mediated Virtual Drug Screening for GABAA Receptor: Promising Digoxin Derivatives

In the central nervous system (CNS) of mammalian species, ℽ-aminobutyric acid (GABA) is primary inhibitory neurotransmitter due to it regulates neuronal development through leading neural differentiation, proliferation, migration, etc. GABAA receptor major GABA since has highest expression level among other receptors within CNS. Many pieces evidence prove that defects in GABAergic pathway might give rise serious diseases such as schizophrenia, epilepsy, anxiety, depression, insomnia, this study drug library with a totally 8170 ligands consists three distinct datasets which are FDA-approved Drugs, Drugs Approved by World but not FDA, and Non-human Metabolites have been screened for allosteric site PyRx Virtual Screening Tool ligand-receptor interactions analyzed Biovia Discovery Studio software. Results reveal Digoxin its two derivatives (DD1 DD2), well Conivaptan, promising treatment pathway-based disorders. The findings report should be verified further molecular dynamics (MD) simulations tested both vitro vivo studies.