In silico docking studies of alpha-amylase inhibitors from the methanol extract of Aloe vera

Abstract

In the current study, potent inhibitors of a-amylase, one of the significant regulating enzymes in diabetes, were identified from the methanolic extract of Aloe barbadensis miller (Aloe vera), an indigenous herbal plant used to treat carbohydrate absorption problems such as diabetes and obesity. The Aloe vera gel extract was dried, ground, macerated with methanol and subjected to phytochemical screening, which was characterized by gas chromatography. Since there is a rapid increase in computational methods to predict the association between two molecules, molecular docking studies assessed the effect of AVM (Aloe vera methanol) extract in inhibiting the enzyme alpha-amylase. The molecules derived from GC-MS analysis were employed as ligands for the receptor α-amylase in molecular docking experiments. The protein target used in this study was the human pancreatic α-amylase with PDB-ID -2QV4. The protein target and ligand structures were obtained from PDB and Pubchem databases respectively and docking studies were performed using PyRx. In this study, we intended to find distinct phytochemical substances from the Aloe vera plant as α-amylase inhibitors with an objective that the molecular docking studies provided in this study might result in the discovery of effective α-amylase inhibitors for diabetic management.