PJB-2024-283
Chemical Profiling and Virtual Pharmacological Analysis of Asplenium ruprechtii Sa. Kurata
Xiao-li Ma
Abstract
Although thousands of compounds with various structures have been discovered in water or alcohol extracts of TCM, and most compounds showed important activities in different biological models, these compounds represent a small percentage of the complex components of TCM. In addition, their pharmacological activities do not represent the in vivo mechanism of the entire herbal medicine. 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 Asplenium ruprechtii Sa. Kurata, “Guo shan jue”. Analysis of this important Chinese folk medicine showed a profile network comprising 65 nodes. After excluding 15 repetitive ions, 50 nodes corresponded to 50 chemical structures present in trace amounts. These compounds were divided into three categories including triterpenoid saponins, anthocyanins and other classes. The structures of unknown ions were characterized based on experimental fragmentation pathway of known cycloartane glycosides and the fragmentation behaviors for anthocyanins in literature. Furthermore, a virtual pharmacology study for the two classes was conducted by searching target protein in the SwissTargetPrediction webserver. In addition, KEGG metabolic pathways associated with these compounds were explored. The results provide a basis for further development and study the pharmacological mechanisms of “Guo shan jue”.
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