Molecular docking and ADME studies of natural compounds of Centella asiatica for antiepileptic activity

Abstract

GABAA receptors that are activated upon binding to γ-aminobutyric acid (GABA), an inhibitory neurotransmitter, where they play a role in epilepsy. Targeting GABAA receptors through specific enhancement of neuronal inhibition involving GABA can be a better mechanism for identification of novel antiepileptic drugs. In this study, screening of novel lead candidates from the plant Centella asiatica (CA) against human GABRB3 (4COF) active site using molecular docking. The docking analysis done reveals the identification of leads with favorable binding energy and hydrogen bond interactions confirmed the effective modulation of the receptor. Based on the dock score and number of hydrogen bond interactions, compound Centelloside b observed to be the most potent compound. Our ADMET studies allow us to evaluate these CA derived compounds and to assess the parameter that will be essential for further lead optimization efforts.