Molecular Docking and Dynamic Simulation Studies of compounds from Rumex vesicarius against Maltase-Glucoamylase to treat type 2 Diabetes

Abstract

The growing number of diabetes cases in India has lately been worrisome, and the potential of certain herbal plants in Indonesia to be anti-diabetic medication candidates has to be appropriately addressed. The Maltase-Glucoamylase objective was investigated with the aim of molecular docking and dynamic simulations of Indiian herbal substances (Rumex vesicarius). In this study the patented medicine, Acarbose, has been utilised as a control. The findings indicate that the affinity to acarbosis (-9,35 and 8,75 kcal/mol respectively) is greater for all the luteoline and apigenin compounds. The study of the binding site indicates that luteoline and apigenine compounds mostly dock at comparable locations than acarbose, which imply a similar cure between the drugs. The MD simulation study of maltose-glucoamylase (MGA) with luteoline and apigenine further verified the stability of ligand protein complexes. As with other compounds, they have higher binding affinities than acarbose, but have mostly been found in different locations than acarbose, which indicate that, in contrast to luteoline and apigenin compounds, other compounds have no significant anti-diabetic potentials through inhibiting MGA.