Designing and Evaluation of Novel Valproic Acid Derivatives by IvLCB: In-vitro Like Computational Bioassay, Predictive Toxicological Study & Docking Analysis for GABA-A Mediated Inhibition of Neural Firing

Gamma-aminobutyric acid (GABA) is the brain's primary inhibitory neurotransmitter, and some anti-epileptic drugs work by enhancing its effects. Medications such as Valproic acid and Benzodiazepines increase GABA activity, which inhibits neural firing and suppresses seizure activity. In the present study twelve Valproic acid derivatives were designed and evaluated for their GABA-A mediated inhibition of neural firing by in-silico methods. All novel designed molecules were evaluated by IvLCB: In-vitro like computational bioassay and SwissDock. These molecules were also evaluated for their in-silico biological activity spectrum & predictive toxicological study by MolpredictX and predictive bioactivity score by Molinspiration. As per the analysis performed it was found that designed molecule VAL1 shows strong binding ability to PDB ID: 4COF with 3 hydrogen bonds and binding affinity of -4.4 kcal/mol.