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Numerous phytochemical substances have been used by traditional medicinal systems to treat epileptic conditions. The antiepileptic properties of isolated phytochemicals from various natural medicinal sources are well documented. The underlying mechanisms behind how these isolated elements exhibit their anticonvulsant effects is particularly unknown. The goal of the current investigation is to suggest potential receptors for these phytoconstituents’ binding and predict their mechanisms of action, pharmacokinetic and toxicological properties. Molecular interactions were investigated utilizing in-silico molecular docking research with verified docking techniques to determine their potential binding mechanisms. Phytochemicals with favourable docking scores were further sent for in-silico ADME/T (Absorption Distribution Metabolism Excretion Toxicity) studies, so as to determine their pharmacokinetic and toxicological properties. The hit compound obtained from the study was validated using Molecular Dynamics simulations. Amentoflavone, a biflavone present in Rhus pyroides, emerged as the hit compound. It exhibited good binding affinity with majority of the target proteins, which indicates that it might act through multiple targeted mechanisms. It also exhibits high absorption and clearance rates, with low toxicity. Validation of the hit compound Amentoflavone with GABA B (Gamma Amino Butyric Acid receptor type B) was performed through molecular dynamics studies in order to gain deeper insights into their binding interactions. Amentoflavone was identified as the hit compound upon performing molecular docking, ADME/T and molecular dynamics studies. Additionally, validation of the identified hit molecule by pharmacological evaluation would prove its effectiveness as a potential antiepileptic agent.

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