Comprehensive analysis of Syzygium cumini L. pomace extract as an ?-amylase inhibitor: In vitro inhibition, kinetics, and computational studies

Abstract

Type 2 diabetes mellitus (T2DM) is a widespread metabolic disorder characterized by impaired regulation of blood glucose levels. Jamun (Syzygium cumini L.) fruits and seeds have been traditionally used in Ayurveda to manage diabetes. While fruit and seed extracts have been extensively studied for their anti-?-amylase properties, pomace, a byproduct of juice extraction, remains under explored. This study investigated the ?-amylase inhibitory potential of jamun pomace (JP) extract by using in vitro and in silico methods. Enzyme inhibition assays revealed an half-maximal inhibitory concentration (IC??) value of 85.68 ± 5.22 ?g/mL for the JP extract, comparable to acarbose (64.28 ± 7.15 ?g/mL). The extract exhibited mixed-mode inhibition, whereas acarbose showed competitive mode inhibition. At 10 ?g/mL, the V<inf>max</inf> of JP extract was half that of acarbose, demonstrating significant inhibition. GC–MS analysis identified 11 volatile compounds (R1–R11) in the JP extract. Density Functional Theory (DFT) and ADMET analyses confirmed the chemical reactivity of the volatiles, drug-like properties, and low toxicity. Molecular docking revealed a high binding score for R11 (?8.0 kcal/mol), similar to acarbose (?8.2 kcal/mol). Molecular dynamics simulations further demonstrated the stability of ?-amylase complexes with R11, R3, and R8, with R11 showing the lowest binding energy (?28.75 ± 6.25 kcal/mol). These findings suggest that R11 and JP extracts hold promise as anti-diabetic agents. Utilizing JP extract as a nutraceutical offers the dual benefit of diabetes management and sustainable waste valorization in jamun juice production. © 2025 Elsevier Inc.