Comprehensive Volatile Metabolite Profiling and Bioactive Marker Discovery of Saposhnikoviae Radix via HS-GC-MS/MS Integrated with Chemometrics and Network Pharmacology

Abstract

Background: Saposhnikoviae radix (SR), a valuable Chinese medicinal plant with high medicinal and edible value, suffers from inconsistent quality caused by growth patterns, cultivation duration, and geographical origin. Methods: In this study, comprehensive volatile metabolite profiling using HS-GC-MS/MS combined with multivariate chemometrics was performed to characterize these quality-related differences. Results: In total, 7, 13, and 11 differential volatile compounds were identified for wild versus cultivated SR, cultivation duration, and geographical origin, respectively. By integrating the three comparisons, 11 recurrent differential compounds were selected for network pharmacology and molecular docking analyses. trans-3-Nonen-2-one, benzaldehyde, and Octanoic acid were predicted to interact with key targets, including TNF, IL1B, ALB, EGFR, and CASP3, which were mainly enriched in inflammation- and pain-related pathways, including the PI3K-Akt signaling pathway, apoptosis, and the HIF-1 signaling pathway. Molecular docking further supported favorable predicted interactions between the selected compounds and core targets. Conclusions: Overall, this study reveals volatile metabolite variation associated with major quality-related factors of SR and identifies candidate bioactive and quality-associated volatile compounds. The integration of volatile metabolite profiling, chemometrics, network pharmacology, and molecular docking provides a complementary strategy for the comprehensive quality evaluation of SR and offers a reliable reference for quality control research on other medicinal Apiaceae species.