Molecular Docking Studies of Potential Inhibition of the Alcohol Dehydrogenase Enzyme by Phyllanthin, Hypophyllanthin and Gallic Acid.

ABSTRACT

A review of literature shows certain phytochemicals, phyllanthin, hypophyllanthin and gallic acid have beneficial effects in experimental animals for improving liver metabolism in alcoholic liver disease. We investigated the ability of these chemicals to exhibit the inhibitory effect on the enzyme, alcohol dehydrogenase active site. The software used were CASTp, AutoDock and Molinspiration in Windows platform. We observed the phytochemicals, phyllanthin (-2.37 kcal/mol), hypophyllanthin (-3.23 kcal/mol) and gallic acid (-5.85 kcal/mol) in the order of increasing binding efficiency, which was as good as 4-methyl pyrazole (-4.18 kcal/mol).