Phytochemical Profile and α-Amylase Inhibitory Activity of Pomegranate Peel Extract: An In Silico and In Vitro...

Diabetes is among the top ten causes of mortality and morbidity. Diabetes has been increasing faster in low- and middle-income nations than it has been rising in high-income countries. This study explores the phytochemical profiling and in vitro α-amylase inhibitory activity of the methanolic extract of Nepalese-origin pomegranate peels. Phytochemical analysis using FT-IR and LC-MS identified key bioactive compounds, including ellagic acid, punicalagin, punicalin, gallic acid, and ellagic acid-O-xylopyranoside, contributing to the observed enzymatic inhibition. Molecular docking studies revealed strong binding affinities of punicalagin (-11.6 kcal/mol) and ellagic acid-O-xylopyranoside (-10.6 kcal/mol) to α-amylase, suggesting potential antidiabetic properties. MD simulations confirmed the stability of these interactions over a 100 ns timeframe, reinforcing their role in enzyme inhibition. The in vitro α-amylase inhibition assay demonstrated comparable activity of pomegranate peel extract (IC₅₀ = 137.74 μg/mL) to reference drug acarbose (IC₅₀ = 222.19 μg/mL). These findings provide molecular insights into the bioactivity of pomegranate peel extracts, highlighting their potential in diabetes management.