Anticancer potential of Dendrocnide meyeniana through phytochemical profiling, ADMET analysis, molecular docking, and in silico cytotoxicity evaluation.

ABSTRACT: Phytochemicals are widely explored for cancer therapeutics due to their structural diversity and broad pharmacological activities. This study investigated the phytochemical composition and anticancer potential of Dendrocnide meyeniana using integrated in silico approaches. Gas chromatography-mass spectrometry (GC-MS) and ultra-high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC-QTOF-MS) identified 78 compounds, confirming the plant's rich chemical diversity. Four cancer-related targets- EGFR, p53, MMP7 and CDK8/Cyclin C were selected for molecular docking to identify potential inhibitors. Drug-likeness and ADMET profiling of nine bioactive candidates revealed Cryptotanshinone as the most promising compound, exhibiting favorable pharmacokinetic and safe

SUBMITTER: Pooten EE 

PROVIDER: S-EPMC12823615 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature