Analysis of chemical constituents and blood-absorbed components in Hedyotis diffusa aqueous extract based on the UPLC-Q-TOF-MS^E technology

OBJECTIVE To systematically analyze the chemical constituents and blood-absorbed components of Hedyotis diffusa aqueous extract，aiming to provide theoretical references for elucidating the pharmacodynamic material basis of its efficacy against lung cancer. METHODS The ultra-performance liquid chromatography-quadrupole-time-of-flight mass spectrometry （UPLC-Q-TOF-MS^E）technology integrated with the UNIFI platform was employed to characterize and identify components in the Hedyotis diffusa aqueous extract，blank plasma，and drug-containing plasma by leveraging literature data，databases，and sec⁃ ondary fragment ion analysis. Targets of blood-absorbed components against lung cancer were screened using SwissTargetPredic⁃ tion and GeneCards databases，while core targets were identified via Cytoscape software. Molecular docking and molecular dynamics simulations were conducted by AutoDockTools and Gromacs，respectively to validate interactions between blood-absorbed components and core targets，thereby clarifying the material basis of Hedyotis diffusa’against lung cancer. RESULTS By comparing differences in the spectrum of Hedyotis diffusa aqueous extract，blank plasma，and drug-containing plasma under the same conditions，a total of 184 compounds were identified in the Hedyotis diffusa aqueous extract，including flavonoids，iri⁃ doids，and phenolics. Twenty blood-absorbed components were characterized in drug-containing plasma. Network pharmacology revealed 91 key anti-lung cancer targets，with 10 representative blood-absorbed components（e. g. ，asperulosidic acid，β -sitos⁃ terol，shikonin）demonstrating stable binding（binding energy < – 6 kJ·mol^–1）to 10 core lung cancer targets（e. g. ，BCL2，CASP3，HSP90AA1）. They were active anti-lung cancer constituents and therapeutic targets. CONCLUSION This study sys⁃ tematically analyzed and identified the chemical constituents of Hedayotis diffusa aqueous extract and its blood-absorbed compo⁃ nents，revealing that the blood-absorbed components may represent the pharmacodynamic components responsible for its efficacy against lung cancer. These findings further clarify the material basis of the anti-lung cancer pharmacodynamic properties of Hedyo⁃ tis diffusa.