In silico Comparative Molecular Docking Study and Analysis of Glycyrrhizin from Abrus precatorius (L.) against Antidiabetic Activity

Abstract

Aim: To test and evaluate the anti–diabetic potential using binding energy and pharmacological interaction of glycyrrhizin using In-silico molecular interaction strategy against Pioglitazone, Roziglitazone and Miglitol. Study Design: In-silico molecular docking study and analysis of anti-diabetic compounds. Place and Duration: Department of Biotechnology and Bioinformatics, D Y Patil University, Navi Mumbai, Maharashtra, India between April 2014 and August 2014. Methodology: The ligands were sketched using Chemsketch and optimized using UFF. Active sites were considered from the crystallized structure of selected complexes Pdb-id: 2XKW, 1FM6 and 3L4W. Molecular docking simulation study is carried out in IGemDock using Genetic algorithm and Pharmacological interactions with binding energies were calculated. Results: In the present study, we investigated the anti-diabetic potential of glycyrrhizin by evaluating the in-silico binding ability and pharmacophoric interactions of this compound to known inhibitors (Pioglitazone, Roziglitazone and Miglitol). Glycyrrhizin displayed better binding affinity against PPAR gamma and Alpha amylase receptor protein with respect to their inhibitors. Since glycyrrhizin shows a good binding affinity, it holds great promise for use in the treatment of diabetic complications. Results of the docking simulations of glycyrrhizin demonstrated negative binding energies (-123.242 kcal/mol for PPAR gamma against Pioglitazone, -105.847 kcal/mol for PPAR gamma against Roziglitazone and -98.415 kcal/mol for Alpha amylase against Miglitol), which indicated a higher affinity and tighter binding capacity of glycyrrhizin for the active site of the enzyme. Conclusion: The study finding indicates the potential of glycyrrhizin for the management and treatment of diabetes and diabetes-associated complications. Further specific study in wet lab and a parallel in-silico methodology can provide supportive evidence for glycyrrhizin to be use as a suitable alternative in management of diabetes.