<b>Identification of key active ingredients and genes involved in the treatment of functional dyspepsia with Xiangsha Zhizhu Granule using transcriptomic analysis and GraphBAN</b>

Two key genes, PYGM and CYP2A7, were also identified, both with an area under the curve (AUC) > 0.8. GSEA showed that PYGM was associated with pathways including the Hedgehog signaling pathway, whereas CYP2A7 was linked to pathways such as the phosphoinositide signaling pathway. γδ T cells, myeloid-derived suppressor cells (MDSCs), and T follicular helper (Tfh) cells showed increased estimated infiltration in FD, whereas CD56bright natural killer cells showed decreased infiltration.

PYGM was positively correlated with γδ T cells, MDSCs, and Tfh cells. Molecular docking indicated favorable predicted binding, whereas two independent 100-ns molecular dynamics simulations using different random seeds produced non-identical conformational trajectories and dynamic ligand-protein interaction patterns.</p><p dir="ltr"><b>Conclusions:</b> PYGM and CYP2A7 were defined as key genes in FD. The findings outline a multi-ingredient, multi-target, and multi-pathway framework for the action of Xiangsha Zhizhu Granule in FD and provide mechanistic evidence for precision-oriented diagnosis and treatment.</p>