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Guidelines for the Use of Generative AI and AI-Assisted Technologies in Manuscripts for Natural Resources for Human Health
| eISSN: | 2583-1194 |
ORIGINAL RESEARCH PAPER
Eco-functional phytogenic compounds: in silico and biological assessment toward host health and environmental microbial modulation
1
Department of Biology, Faculty of Science, Mahasarakham University, Mahasarakham, Thailand
2
Department of Biology, College of Science, Baghdad University, Baghdad, Iraq
3
Department of Mathematics and Science, Faculty of Agriculture and Technology, Rajamangala University of Technology Isan Surin Campus, Surin, Thailand
4
Faculty of Pharmaceutical Sciences, Khon Kaen University, Khon Kaen, Thailand
Submission date: 2025-10-27
Final revision date: 2025-10-30
Acceptance date: 2026-01-28
Online publication date: 2026-04-13
Corresponding author
Srisan Phupaboon
Department of Biology, Faculty of Science, Mahasarakham University, Mahasarakham, Thailand
Department of Biology, Faculty of Science, Mahasarakham University, Mahasarakham, Thailand
KEYWORDS
TOPICS
ABSTRACT
This study established the bioavailability of cytotoxic compounds, including polyphenolics, flavonoids, and antioxidants, derived from Moringa oleifera leaf extract through in silico analysis, focusing on their antimethanogen, antimicrobial mastitis, and anti-inflammatory properties to predict active-site protein targets. The analysis involved 40 compounds utilizing LC–QTOF/MS, molecular docking, and ADME property assessments. These compounds were evaluated against the methyl-coenzyme M reductase (MRC) receptor (PDB: 1MRO), Mycoplasmopsis bovis protein (PDB: 7E2P), and interleukin-37 receptor (PDB: 5HN1) using the SwissDock server via the AutoDock Vina platform. The molecular docking results identified three optimal ligands: apigenin (−7.23 kcal/moL), tirandamycin-A (−8.70 kcal/moL), and 2’’-O-acetylrutin (−7.94 kcal/moL), each demonstrating significant binding affinity with different target proteins. In conclusion, apigenin and tirandamycin-A compounds demonstrate significant potential for the development of food-feed additives or pharmaceuticals to catalyze host health and address mastitis-causing pathogens in mammalian glands. This potential aligns with Lipinski’s rule of five and encompasses ADME properties, including physicochemical, pharmacokinetic, and drug-likeness characteristics.
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