New Materials, Compounds and Applications

Glycyrrhizin and its aglycon, glycyrrhetinic acid, an active metabolite found in licorice, exhibit inhibitory properties on the metabolism of cortisol, the stress hormone, that increases glucose level in the bloodstream. Our work represents the molecular modeling of glycyrrhizin (ChemSpider ID: 14263) complexes with anti-cortisol (17) Fab fragment, both in the absence of cortisol (PDB ID: 8CBX) and the presence of cortisol (PDB ID: 8CBY). The molecular docking software AutoDock Vina was used for these studies. It was found that glycyrrhizin forms more effective interactions with the active site of the anti-cortisol (17) Fab fragment in the presence of cortisol (affinity value -7.4 kcal/mol), than in its absence (affinity value -4.3 kcal/mol), i.e. glycyrrhizin is a competitive inhibitor of the target enzyme. These results suggest that glycyrrhizin may inhibitory influence on the metabolism of cortisol, the mechanism of which is more effective interactions of this drug with both anti-cortisol (17) Fab and cortisol itself, stabilizing its position in the receptor pocket. Based on the calculated results and SAR data analysis, the pharmacophore model of glycyrrhizin for its interaction with the (17) Fab was proposed. The results obtained are of interest for further studies on glycyrrhizin as a potential anti-stress and anti-diabetic agent.