Natural Antidiabetic Agents: Molecular Docking Study using the Extra Precision Method

Abstract

Background: Diabetes mellitus (DM) is the most severe, chronic metabolic disorder with abnormally elevated concentration of plasma glucose levels, leading to significant complications, such as diabetic neuropathy, retinopathy, and cardiovascular illnesses. Objective: Synthetic drugs have some disadvantages and limitations. Therefore, there is a continuous global and insisting need for new and better treatment options for Diabetes Mellitus. Methods: In this study, 42 natural anti-diabetic constituents like alkaloids, glycosides, and flavonoids were selected on the basis of mechanism of action on various molecular targets such as Glucokinase activator, Dipeptidyl peptidase 4 (DPP-4), peroxisome proliferator-activated receptors (PPARγ), and α-glucosidase inhibitor. To investigate the potential molecular targets for natural antidiabetcs agents, molecular docking study was carried out using the Glide module of Schrodinger Suit. Results: Interactions of specific amino acid of the targets with the atoms of the chemical constituents and their Gscore indicate the proper binding of chemical constituents with target. The results revealed that Myricetin, Quercetin ae interacts with active sites of the target chosen and can be used for the designing of novel compounds as anti-dibetics. Conclusion: Calculated GScore could be used as a preliminary tool for screening of anti-diabetic drugs before performing experimental activity.