IN SILICO MOLECULAR DOCKING AND ADME/T STUDIES OF SELECTED COMPOUNDS OF SWERTIA CHIRATA (GENTIANACEAE) AGAINST TWO RECEPTORS OF TYPE 2 DIABETES

Background: Diabetes is a metabolic disorder that leads to more complex diseases if kept untreated for a long time. Current oral hypoglycemic drugs are managing diabetes to a satisfactory level although some are associated with intense side effects. Historically natural products are playing the vital role for providing ideal lead molecules for drug development. In silico methods are ahead of conventional drug development methods for screening compounds against a target receptor with higher success rates. Thus this study aims at finding novel compounds from Swertia chirata that can be effectively used against diabetes through computational methods. Material and Methods: The compounds of S. chirata were computationally screened by docking with Pancreatic alpha amylase (PDB ID: 1PPI) and Fructose-1,6-bisphosphatase (PDB ID: 2JJK) by Maestro v10.1 of Schrodinger LLC. In addition, ADME/T properties were analyzed through SwissADME. Best docked poses were analyzed and visualized using Discovery studio software. Results: Molecular docking studies revealed that among the compounds of S. chirata, Swertiamarin had the highest docking score of -6.803 against 1PPI and Sweroside had the highest docking score of -5.161 against 2JJK, ensuring strong receptor-ligand binding. Also ADME/T analysis showed that these two molecules possess suitable properties to be considered as drug candidates. Conclusion: The molecular docking, binding patterns and ADME/T properties of compounds in this study confirms that these phytochemicals can be good lead molecules in the treatment of diabetes.