UPLC-MS/MS-GNPS based metabolite profiling and inhibitory potential of Vitex negundo L. leaves against Shiga toxins: Applications for biodegradable films with antibacterial properties
Year: 2026
Type: article
Abstract: ABSTRACT Antibiotic therapy for STEC O157:H7 infections induces Shiga toxin release, highlighting the need for alternative, food-compatible antimicrobial strategies. The ethanolic leaf extract of Vitex negundo L. was characterized by UPLC-qTOF-MS/MS, integrated with Feature-Based Molecular Networking (GNPS), which putatively annotated 56 metabolites. Computational screening of all annotated compounds against the Stx1 and Stx2 B-subunits identified compound 8, an iridoid glycoside, as the top-ranked candidate with predicted Stx1-binding potential (ΔG = -6.9 kcal/mol; K i = 8.7 µM). Over 100 ns of molecular dynamics, the Stx1 B-subunit backbone remained conformationally stable (Cα RMSD < 1.5 Å) and 2–3 intermolecular hydrogen bonds with compound 8 were maintained; ADMET prediction returned a gut-restricted profile. A sweet potato starch-based film incorporating the crude extract showed antibacterial activity against E. coli O157:H7 and complete visual disintegration within 28 days of soil burial, indicating preliminary potential as an eco-friendly active packaging material for dried foods.
Source: Biotechnology Reports
Institution: Can Tho University
Language: English
Subfield: Food Science
Domain: Life Sciences
Open Access status: gold
Estimated APC paid: $3,480
OpenAlex ID: W7222938426