Network Pharmacology and Molecular Simulation Reveal Potential Targets and Pathways of Vine Tea in Feline Intestinal...

Feline intestinal inflammation is a common gastrointestinal disorder in cats and is associated with immune dysregulation, epithelial barrier injury, microbial imbalance, and persistent inflammatory signaling. This entirely in silico study investigated predicted molecular associations between vine tea (Ampelopsis grossedentata) constituents and feline intestinal inflammation using network pharmacology, molecular docking, and molecular dynamics simulation. No feline cells, tissues, animals, or clinical samples were used. Candidate compounds were screened and evaluated with SwissADME as a computational prioritization step, and potential targets were predicted using multiple databases. Human-centric database-derived genes associated with the broad intestinal-inflammation phenotype were subjected to feline ortholog mapping/verification and intersected with predicted vine tea targets. Protein-protein interaction, Gene Ontology, and Kyoto Encyclopedia of Genes and Genomes enrichment analyses were performed, followed by construction of a compound-target-pathway-disease network. Ten representative compounds were cross-docked against six core targets, producing 60 docking combinations, and the lowest-energy complex was subjected to a 100 ns molecular dynamics simulation. Seventeen candidate compounds, 966 predicted vine tea targets, and 102 candidate shared targets were retained in the archived workflow. IL6, TNF, IL1B, STAT3, CASP3, and TLR4 were prioritized as core targets. Enrichment analysis linked the shared-target set to inflammatory responses, innate immunity, cytokine activity, Th17 cell differentiation, and the IL-17, Toll-like receptor, NOD-like receptor, NF-kappa B, TNF, JAK-STAT, and PI3K-Akt signaling pathways. Molecular docking predicted favorable interactions between several compounds and the core targets, particularly IL6, and the IL6-cianidanol complex showed the lowest docking energy and relative stability during simulation. Overall, the analyses prioritize candidate compounds, targets, and pathways for subsequent feline-specific validation; they do not demonstrate therapeutic efficacy, target regulation, or biologically relevant exposure in cats.