Integrative Analysis of Murraya exotica Fruit Flavonoids: Extraction Optimization, Developmental Dynamics, and Pharmacological Mechanisms

Objective This study aimed to optimize the ultrasonic-assisted extraction (UAE) of flavonoids from Murraya exotica fruit, analyze their accumulation dynamics during fruit development, and explore potential pharmacological mechanisms through network pharmacology and molecular docking. Methods UAE parameters were optimized using single-factor experiments followed by an L 9 (3 4 ) orthogonal array design. Flavonoid compounds were identified and quantified by HPLC. Network pharmacology and molecular docking were employed to predict core targets and binding affinities. Antioxidant capacity was evaluated using DPPH, ABTS, and FRAP assays. Results The optimal UAE conditions were 60% methanol, 1:12 solid-liquid ratio, 20 min ultrasonication, and three extraction cycles, yielding 4.33 mg/g FW total flavonoid content. Total flavonoids peaked at the expansion stage (S2, 6.24 mg/g FW). Key flavonoids including rutin, quercitrin, and epigallocatechin exhibited stage-specific accumulation patterns. Network pharmacology identified 23 core anti-inflammatory targets. Molecular docking confirmed strong binding affinities, notably quercitrin-TNF (−7.7 kcal/mol) and rutin-RELA (−8.2 kcal/mol). Antioxidant activity, highest at S2 (FRAP: 22.35 mg TE/g), correlated strongly with total flavonoid and rutin content. Conclusion These results demonstrate that M. exotica fruit flavonoids possess significant antioxidant and anti-inflammatory potential. The optimized extraction protocol and multi-target mechanistic insights support the sustainable utilization of this underutilized fruit in pharmaceutical and functional food applications.