Molecular Docking‐Based Investigation of Antioxidant, Antidiabetic, and Anti‐inflammatory Activities of Bioactive Compounds Identified from Cupressus Torulosa Needles

This study explores the therapeutic potential of Cupressus torulosa needles for drug design by employing in silico analysis to identify bioactive compounds with antioxidant, antidiabetic, and anti‐inflammatory properties. The bioactive potential of C. torulosa needle extract was previously assessed through in vitro and in vivo assays, confirming antioxidant, antidiabetic, and anti‐inflammatory activities. To further elucidate the mechanisms of action, molecular docking studies were conducted on key ligands with target proteins, including α‐glucosidase and α‐amylase (antidiabetic), COX‐2 and LOX‐5 (anti‐inflammatory), and CA12 and CA9 (antioxidant). ADME profiling and BOILED Egg models were employed to predict the pharmacokinetic properties and drug‐likeness of the bioactive compounds. in silico docking revealed strong binding affinities for key compounds. Amentoflavone and fraxin were identified as the most potent dual inhibitors of α‐glucosidase/α‐amylase and COX‐2/LOX‐5, respectively. Biflavonoids, including amentoflavone, robustaflavone, and cupressuflavone, exhibited the highest binding affinities with CA12 and CA9, suggesting their potential as lead antioxidant compounds. ADME analysis and BOILED Egg modeling identified acetyleugenol and epicatechin as promising candidates for CNS activity or oral bioavailability, they also exhibited high LD 50 values (>2,000 mg/kg) and were classified as low‐risk or non‐toxic. The optimal range observed in SwissADME radar plots further supports their potential as drug‐like candidates. The combined in vitro, in vivo, and in silico analyses of C. torulosa establish a strong scientific foundation for its pharmacological properties. Noteworthy compounds, including amentoflavone, fraxin, robustaflavone, cupressuflavone, and acetyleugenol, emerged as promising lead candidates for drug development. This study underscores the significance of C. torulosa as a valuable source of natural drug candidates, supporting its potential applications in nutraceuticals and pharmaceuticals.