Exploring antioxidant activities and inhibitory effects against α‐amylase and α‐glucosidase of Elaeocarpus braceanus fruits: insights into mechanisms by molecular docking and molecular dynamics

Abstract

SummaryThe present work investigated the antioxidant activity and inhibitory effects towards α‐amylase and α‐glucosidase of phenolic compounds in Elaeocarpus braceanus fruits and clarified their possible mechanisms based on molecular docking and dynamic analysis. A total of 12 phenolic compounds were identified and quantified in the extracts of E. braceanus fruits using UHPLC‐ESI‐HRMS/MS. The TPC and TFC were 229.18 ± 5.76 mg GAE/g and 144.85 ± 1.17 mg RE/g, respectively. In vitro analyses, E. braceanus fruits extracts exhibited good antioxidant activities and demonstrated strong inhibitory effects towards α‐amylase and α‐glucosidase. Molecular docking and molecular dynamics results showed that quercetin and myricetin can stably form hydrogen bonds and van der Waals forces with the active amino acid residues of α‐amylase and α‐glucosidase, and thereby inhibiting their enzymatic activities. The findings might provide a good potential natural resource for improving oxidative stress damage and controlling blood glucose in diabetes.

Statistical Characterization of Food-Derived α-Amylase Inhibitory Peptides: Computer Simulation and Partial Least Squares Regression Analysis

“…As shown in Figure 4G-I, the RMSF fluctuations of the important residues involved in the three peptide binding sites are less than those of α-amylase alone. This demonstrated that binding made the α-amylase critical residues less flexible and that they possessed better stability [35].…”

“…As shown in Figure 4 G–I, the RMSF fluctuations of the important residues involved in the three peptide binding sites are less than those of α-amylase alone. This demonstrated that binding made the α-amylase critical residues less flexible and that they possessed better stability [ 35 ]. All the results indicate that the key site of α-amylase plays a critical role in allowing the peptide to exert its inhibitory activity.…”