Bioactive potential of Cynanchum acutum L. root extract revealed by phytochemical, biological, and molecular analyses

Cynanchum acutum L. is traditionally used as a medicinal plant, but its aqueous root extract, particularly from the Algerian Sahara, remains poorly investigated. This study integrated phytochemical profiling, in vitro antioxidant, anti-inflammatory, antibacterial, and photoprotective assays, multivariate analysis, pharmacokinetic prediction, molecular docking, and molecular dynamics simulations to characterize its aqueous root extract and explore potential molecular contributors to the observed activities. The extract contained 49.35 ± 0.85 mg GAE/g E total phenolics and 14.91 ± 0.57 mg QE/g E total flavonoids. UPLC-MS/MS identified 12 metabolites, with L-proline, showing the highest normalized relative peak area among the detected compounds. The extract showed antioxidant activity, with DPPH and reducing-power IC 50 values of 536.61 and 618.84 μg/mL, respectively. It exhibited moderate anti-inflammatory activity, with IC 50 values of 917.59 and 982.18 μg/mL in egg-albumin and BSA assays, respectively. It also showed minimal in vitro photoprotective activity, with an SPF of 8.94. The extract inhibited Escherichia coli, Klebsiella pneumoniae, Staphylococcus aureus , and Bacillus subtilis , with inhibition zones of 7.06–23.16 mm. Multivariate analysis revealed associations between phytochemical composition and biological activities. SwissADME predicted favorable drug-likeness profiles for several metabolites. Molecular docking identified myricetin as the strongest-binding phytochemical against tyrosyl-tRNA synthetase (1JIJ; −9.497 kcal/mol), β-lactamase (3DWZ; −9.061 kcal/mol), and DNA gyrase B (4DUH; −9.059 kcal/mol). Molecular dynamics simulations supported stable myricetin-protein interactions over 100 ns. These findings suggest that C. acutum roots contain a range of phytochemical constituents and exhibit measurable antioxidant, anti-inflammatory, and antibacterial activities, warranting further investigation.