Phytochemical profiling and biological evaluation of Duranta serratifolia (Griseb.) Kuntze cultivated in Egypt: HPLC and lC-mS characterization, antimicrobial and anticancer activities, and in silico validation.

The present study provides a phytochemical and biological evaluation of Duranta serratifolia (Griseb.) Kuntze cultivated in Egypt. Preliminary screening revealed the predominance of flavonoids and phenolic compounds, which was supported by high total phenolic (101.6 mg ± 2.1 GAE/g) and flavonoid (166.3 ± 1.1 mg QuE/g) contents. HPLC and LC-MS analyses identified diverse phenolic acids and flavonoid glycosides, with cinnamic acid, naringenin, kaempferol, quercetin derivatives, and diosmin as major constituents. The extract exhibited potent antimicrobial activity, particularly against Bacillus subtilis and Candida albicans, with low MIC values, alongside antioxidant capacity (DPPH IC50 = 12.77 ± 0.4 µg/mL). Cytotoxic effects were observed against MCF-7 and PC-3 cancer cell lines. TEM analysis confirmed microbial ultrastructural damage. Molecular docking demonstrated strong binding affinities of major flavonoids towards β-lactamase and DHFR, supporting the in vitro findings. These results highlight D. serratifolia (Griseb.) Kuntze as a source of bioactive natural products with therapeutic potential.