Abstract
OBJECTIVE: This study investigates the novel medicinal potential of five commonly used Pteris genus plants, including Pteris cretica, P. multifida, P. wallichiana, P. semipinnata, and P. vittata, by analyzing their chloroplast genomes, chemical compositions, and pharmacological activities. METHODS: We conducted a rigorous phylogenetic analysis of these five pteridophytes to elucidate their evolutionary relationships. Chemical constituents were subjected to network pharmacology analysis to investigate their potential medicinal properties. Protein-protein interaction (PPI) networks and compounds-disease target networks were constructed using Cytoscape 3.7.2. Functional annotations, including Gene ontology (GO) enrichment analysis and Kyoto encyclopedia of genes and genomes (KEGG) pathway analysis, were conducted by the Metascape platform. Finally, molecular docking simulations were carried out with AutoDock software to validate key findings. RESULTS: Our study revealed a close phylogenetic relationship between P. cretica and P. multifida, with P. cretica exhibiting a higher enrichment score for COVID-19-related pathways. Network pharmacology analysis of P. cretica identified 21 compounds and 540 targets, including 69 associated with COVID-19. The potential therapeutic effects of P. cretica were linked to virus infection, inflammation, and immune response modulation. Core pathways included "coronavirus disease-COVID-19", "JAK-STAT signaling pathway", and "Toll-like receptor signaling pathway". Molecular docking identified (22E)-5α,8α-epidioxyergosta-6,22-dien-3β-ol, notholaenic acid, 2β,15α-diol-ent-kaur-16-ene, and multikaurane A as vital compounds for COVID-19 treatment in P. cretica. CONCLUSION: This study highlights P. cretica as a potential candidate for COVID-19 prevention and treatment, identifying its key active components and mechanisms. These findings provide a scientific basis for further development of potential therapeutic agents based on P. cretica.