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
- 1College of Natural Sciences, Can Tho University, Campus II, 3/2 street, Ninh Kieu ward, Can Tho City, 94000, Vietnam.
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; Ki = 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.
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BibTeX
@article{phamkhanh2026uplcmsmsgnps,
title = {{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}},
author = {Nguyen-Huan Pham-Khanh and Thi-Kim-Quy Ha and Do-Thanh-Phong Truong},
journal = {Biotechnology reports (Amsterdam, Netherlands)},
year = {2026},
month = oct,
doi = {10.1016/j.btre.2026.e00987},
url = {https://europepmc.org/article/PMC/PMC13717098},
note = {CC BY},
}
RIS
TY - JOUR
TI - 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
AU - Nguyen-Huan Pham-Khanh
AU - Thi-Kim-Quy Ha
AU - Do-Thanh-Phong Truong
PY - 2026
DA - 2026/10/19
JO - Biotechnology reports (Amsterdam, Netherlands)
DO - 10.1016/j.btre.2026.e00987
UR - https://europepmc.org/article/PMC/PMC13717098
AB - 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; Ki = 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.
SN - 2215-017X
ER -