Promising Discovery of Alpha Amylase Enzyme Inhibitors from Terminalia arjuna for Antidiabetic Potential

Abstract

The aim of this work was to discover alpha amylase inhibitors from selected phytoconstituents of Terminalia arjuna by utilizing computational and in-silico methodology. Identified 37 phytoconstituents of T. arjuna were docked as test molecules. The complex structure of alpha-amylase in associated with Acarviostatin I03 was retrieved from protein data bank. Molecular screening by GA-based was performed to generate the cavity-enabled complex prototype using VLife MDS 4.4 software. Docking was used to identify the potent alpha-amylase inhibitor. Ligand-enzyme poses of the selected T. arjuna phytoconstituents identified seven potential biomolecules: baicalein, quercetin, gallic acid, kaempferol, pelargonidin, pyrocatechol and epicatechin with prominent interactions and showed better results than standard Acarviostatin I03 to the residues of alpha-amylase targets. interestingly, gallic acid showed multiple interactions as hydrogen bond, pi stacking and charge to the alpha-amylase target. This study reveals that phytoconstituents of T. arjuna possess promising antidiabetic potential. However, this research gives an appropriate platform for detecting newer inhibitors from plant sources for diabetic disease.