Unveiling the therapeutic potential of Nyctanthes arbor-tristis Linn. in breast cancer: A network pharmacology and molecular docking approach

Nyctanthes arbor-tristis Linn., a traditionally valued medicinal plant, exhibits anticancer activity, yet its mechanisms against breast cancer remain inadequately defined. This study explored its bioactive compounds, molecular targets, and pathways using network pharmacology, molecular docking, and ADMET profiling. Fifty-seven bioactive compounds were identified from databases, with potential targets predicted through SwissTargetPrediction and breast cancer proteins retrieved from the Therapeutic Target Database. Protein–protein interaction and KEGG pathway analyses revealed the PI3K–Akt signalling pathway as a key mechanism. Molecular docking highlighted caffeic acid with strong binding affinity to the EGFR kinase receptor (-27.44 kcal/mol), while lupeol was predicted to regulate the maximum number of targets. ADMET and drug-likeness profiling further identified nicotiflorin with highest drug-likeness score. Overall, lupeol and caffeic acid emerged as major active constituents, modulating breast cancer via PI3K-Akt and EGFR pathways. These findings provide mechanistic insights supporting the therapeutic potential of Nyctanthes arbor-tristis in breast cancer management.