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

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 MaltaseGlucoamylase 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