Development of functional yogurt fortified with microencapsulated Vitex agnus-castus L. Fruit extract: in vitro bioactivity-guided and in silico-validated approach

• Vitex agnus-castus L. extract showed strong antioxidant and anticancer activities. • Selective cytotoxicity was noted against PC3, A431, MCF7 and HepG2 cancer cell lines. • In silico results supported the observed antioxidant and cytotoxic effects. • Microcapsules formed via coacervation displayed good stability and properties. • Fortified yogurt showed improved functionality and overall acceptability. The present study aimed to develop a functional yogurt enriched with microencapsulated hydroethanolic extract of Vitex agnus-castus L. fruit. The extract showed potent antioxidant activity (85.98 % DPPH scavenging at 0.5 mg/mL; FRAP absorbance of 0.51 at 700 nm) and selective cytotoxicity against human prostate cancer (PC3), human epidermoid carcinoma (A431), human Caucasian breast adenocarcinoma (MCF7), and human hepatocellular carcinoma (HepG2) cells (IC₅₀: 38.27–80.97 µg/mL), with minimal impact on normal BJ1 fibroblasts. High-performance liquid chromatography with diode array detection (HPLC-DAD) analysis revealed catechin, quercetin, gallic acid, and chlorogenic acid as major phenolics. In silico molecular docking supported the observed bioactivity by illustrating interactions of key phytochemicals with cancer-related targets. To enhance stability and bioavailability, V. agnus-castus extract was encapsulated via complex coacervation using gum Arabic and whey protein. The resulting microcapsules demonstrated favorable encapsulation efficiency, physicochemical characteristics, and resistance to simulated gastrointestinal conditions. Incorporation into yogurt enhanced its nutritional value, texture, and sensory attributes. Overall, V. agnus-castus extract-loaded microcapsules show promise as functional food additives with antioxidant and anticancer potential.