Background: A series of new class of twenty four 1, 4-benzodizepines were designed and
by using molecular docking study with GABAA receptor, high scoring fourteen molecules were
synthesized from this library. Binding affinity of ligands towards GABAA was evaluated on the basis of
dock score and bonding interactions like hydrogen bonds, hydrophobic bonds and pi-stacking.
Methods: All compounds were found to possess a good dock score, but varied in the formation of
bonding interactions. Methoxy group substituted ligands showed particularly very important role in
these interactions. All the synthesized molecules were characterized by IR, 1H-NMR and Mass
spectrometric data and investigated for their antianxiety and antiepileptic actions.
Conclusion: Compound 3-(3-ethoxy-4-hydroxybenzylidene)-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-
2-one was found to possess very effective in both the activities. All results, docking as well as
pharmacological evaluations were compared to diazepam.