Network pharmacological prediction of chemical constituents and endophyte metabolites of medicinal plant Shengli grass

Shengli grass has attracted growing attention in the fields of functional foods and medicines due to its widely reported healing effects, yet its chemical components and the potential mechanisms underlying its health benefits to humans remain insufficiently elucidated. This study employed headspace solid-phase microextraction coupled with gas chromatography-mass spectrometry (HS-SPME-GC-MS) to determine the volatile components (VOCs), extract components of Shengli Grass, and secondary metabolites of 11 endophytes isolated from it. Active components were screened, their biological targets identified via combined targeted fishing, and network-based analysis was conducted among active components, targets, enrichment pathways, and diseases to explore the potential molecular mechanisms of Shengli Grass in anti-inflammatory and antibacterial activities.​A total of 100 VOCs, 51 extract components, and 24 endophyte secondary metabolites were identified. Olefins (e.g., selina-3,7(11)-diene, m-cymene) were the most abundant in Shengli Grass, followed by esters (e.g., linalyl propionate); endophyte secondary metabolites also had high ester content, with 29% of components overlapping with those of Shengli Grass. After screening via the TCMSP database, 110 chemical components (81 VOCs, 29 extract components) and 20 secondary metabolites were selected for network pharmacology, corresponding to 418 and 223 targets, respectively.​Geranyl isobutyrate, neryl acetate, and neryl formate were proposed as the main anti-bacterial and anti-inflammatory components. GO function and KEGG pathway enrichment analyses of common targets revealed that Shengli Grass might exert its effects via pathways such as cancer, endocrine resistance, lipid and atherosclerosis, phosphorylation, xenobiotic stimulus response, calcium signaling, and protein phosphorylation; key targets included ALB, AKT1, EGFR, SRC, ESR1, and NFKB1.​In conclusion, Shengli Grass exerts anti-inflammatory and antibacterial effects through multi-component, multi-target, and multi-pathway involvement in biological processes, providing a theoretical basis for its development and utilization.