Chemical Profiling and Virtual Pharmacological Analysis of Asplenium ruprechtii Sa. Kurata

Asplenium ruprechtii Sa. Kurata ("Guo shan jue"), a traditional Chinese folk medicine, is widely used to treat thromboangiitis obliterans, hemiplegia, traumatic bleeding, neurodermatitis, and lower limb ulcers. However, its chemical composition remains incompletely characterized-previous studies have identified 80 major components, while trace-level constituents (critical for the "multicomponent, multitarget" efficacy of traditional Chinese medicine) remain unexploited.

In this paper, a high-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (HPLC-Q-TOF-MS/MS)-based molecular networking was used to explore the chemical constituents of A. ruprechtii. The structures of unknown ions were characterized based on the experimental fragmentation pathway of known cycloartane glycosides and literature-reported fragmentation behaviors of anthocyanins. Furthermore, a virtual pharmacology study for these two classes was conducted by searching target proteins in the SwissTargetPrediction webserver, and KEGG metabolic pathways associated with these compounds were explored.

Analysis showed a profile network comprising 65 nodes; after excluding 15 repetitive ions, 50 nodes corresponded to 50 trace chemical structures (divided into triterpenoid saponins, anthocyanins, and other classes), including 10 newly identified compounds (2 triterpenoid saponins and 8 anthocyanin glycosides) and 40 structurally characterized trace analogs of known components.

The results provide a basis for further development and study of the pharmacological mechanisms of "Guo shan jue".