Revealing pharmacodynamics of medicinal plants using in silico approach: A case study with wet lab validation

The extract showed significant anticonvulsant effect in PTZ test. PASS analysis showed a high activity score for GABA aminotransferase (GABA-AT) inhibitory effect of the bioactive metabolites present in the bark. In vitro GABA-AT enzyme assay results were in concordance with the predicted mechanism by PASS for the observed anticonvulsant effect, as the extract showed potent inhibition of the enzyme. The results of present study showed the in silico technique to be useful for elucidation of unknown therapeutic mechanisms of medicinal plants.