Untargeted phytochemical profiling and target prediction of Pteris melanocaulon Fée Fronds constituents

The search for novel bioactive compounds has prompted investigations of underexplored plants with medicinal and ecological potential. Pteris melanocaulon, a tropical Asian fern thriving in metal-rich soils, remains largely unstudied phytochemically. This work presents the first comprehensive analysis of P. melanocaulon fronds collected from a decommissioned mining site in Marinduque, Philippines. Polarity-based solvent extraction and ultrasound-assisted methods were used to optimise compound recovery. Extracts underwent phytochemical screening, FTIR spectroscopy, GC-EI-MS, and LC-TQ-MS/MS analyses. The acetone extract showed abundant alkaloids, terpenoids, and phytosterols. Untargeted metabolomics identified several bioactive constituents, while FTIR confirmed functional groups consistent with polarity-based extraction. In silico target prediction linked metabolites to antioxidant, anti-inflammatory, and signalling pathways. The findings highlight the phytochemical diversity and therapeutic potential of P. melanocaulon, suggesting its prospective value in pharmacological and ecological applications.