in silico Study of Furocoumarins from Caryopteris odorata: Moderate Inhibitors of Butyryl Cholinesterase and Lipoxygenase

Abstract

In the present investigation, five known furocoumarins (1-5), isolated from the chloroform soluble fraction of Caryopteris odorata, were evaluated for their inhibitory potential against two enzymes, namely, butyryl cholinesterase (BChE) and lipoxygenase (LOX). It was inferred from the results that all the five furocoumarins were moderate inhibitors of butyryl cholinesterase. Similarly, amongst the five, four furocoumarins also possessed moderate inhibitory potential against lipoxygenase. To investigate the binding modes of the isolated molecules, these were docked into the active sites of butyryl cholinesterase and lipoxygenase, whereby these molecules exhibited significant interactions and good correlations with the experimental data.