GC-MS-based metabolomic profiling and in silico evaluation of antifungal potential: a comparative study of extraction...

The efficient extraction of plant secondary metabolites is a critical step in the discovery of bioactive natural products. In this study, Soxhlet and Clevenger extraction were systematically compared for the isolation of secondary metabolites from Ferula assa-foetida, Malva sylvestris, and Alcea rosea. Chemical profiling was carried out using GC-MS. To extend the experimental findings toward biological relevance, molecular docking was employed to evaluate the antifungal potential of selected identified compounds against the fungal enzyme target (4WMZ). The results demonstrate that extraction methodology strongly influences qualitative metabolite profiles, with Soxhlet extraction favoring phenolic and flavonoid-rich fractions, while Clevenger selectively enriched volatile sulfur-containing and monoterpenoid compounds. Docking studies revealed favorable binding affinities for several extracted constituents, supporting their antifungal potential. This integrated approach highlights the importance of extraction strategy selection.