Phytochemical Profile and α‐Amylase Inhibitory Activity of Pomegranate Peel Extract: An In Silico and In Vitro Investigation
Shankar Thapa, Deepti Pandey, Mahalakshmi Suresha Biradar, Monica Arora, Shithin Ann Varghese, Akila Elias, Aleesha Mujeeb Shaheen, Somashekhar M. Metri, Shaik Sadik, Nagaraja Sreeharsha, Sharmila A. Gote, Bipindra Pandey
Abstract
ABSTRACT 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 (IC 50 = 137.74 μg/mL) to reference drug acarbose (IC 50 = 222.19 μg/mL). These findings provide molecular insights into the bioactivity of pomegranate peel extracts, highlighting their potential in diabetes management.