Systematic elucidation of the effective constituents and potential mechanisms of <i>Scrophulariae Radix</i> against neoplasm based on LC-MS, network pharmacology, and molecular docking approaches.

ABSTRACT: Scrophulariae Radix is a traditional Chinese medicine used to treat neoplasms in previous publications. Nevertheless, how the Scrophulariae Radix chemical constituents treat neoplasm still needs to be clarified. Herein, we combined the response surface method, UPLC-ESI-MS/MS, network pharmacology, molecular docking, and molecular dynamics (MD) simulation to characterize bioactive constituents in Scrophulariae Radix and further uncover their potential mechanisms against neoplasm. As a result, the material-liquid ratio was significantly reduced from 100 g/mL to 32 g/mL, and the extraction efficiency was 1.332%, which was close to the predicted value of 1.346% in the response surface method, indicating that the algorithm model had a good fit. Next, a total of 738 compound

SUBMITTER: Yu SJ 

PROVIDER: S-EPMC12267283 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature