Molecular docking study of bark-derived components of Cinnamomum cassia on aldose reductase

Abstract

Aldose reductase (AR) is an enzyme associated with retinopathy of both type 1 and type 2 diabetic patients. AR is inhibited by giving chemical drugs to prevent diabetic retinopathy, but is associated with deleterious side effects. Compounds isolated from plants are safer than chemical drugs and have a lot of potential. In the present study, three components viz ., cinnamaldehyde, cinnamic acid and cinnamyl alcohol derived from the bark of Cinnamomum cassia were used to evaluate their efficiency in inhibiting AR activity. For this, the AR protein structure database was downloaded from PDB and its pictorial database was downloaded from PDBsum. Structural visualization of AR was done by RasMol. Using Q-SiteFinder, prediction of ligand binding site was done. The three dimensional structures of inhibitors viz ., cinnamaldehyde, cinnamic acid and cinnamyl alcohol were downloaded from ChemSketch. Docking studies were carried out using ArgusLab software. Docking studies of cinnamaldehyde, cinnamic acid and cinnamyl alcohol against AR was undertaken to gain insight into the binding mode of the investigated compounds at the active site of AR. All compounds were found to be active against AR as indicated by docking results; the best being cinnamaldehyde. Results suggest that cinnamaldehyde, cinnamic acid and cinnamyl alcohol should be evaluated further for therapeutic use in combination with other diabetic drugs. Further, this may be confirmed by drug trials in animal models to find out the optimum dose and its efficiency in inhibiting AR activity to treat diabetic related complications