Evaluation of <i>Astragalus tephrosoides</i> Methanol Extract as a Cytotoxic Agent Against MCF-7 Breast Cancer Cells

In the current study, the cytotoxic potential of the methanol extract of Astragalus tephrosoides was examined by a comprehensive approach based on its phytochemical profiling analysis with in vitro cytotoxic assays and computational modelling. The extract showed significant cytotoxicity against MCF-7 breast cancer cells with value of IC 50 = 2.915 ± 0.163 μg/mL indicating it’s prospective as anti-proliferative agent. Two-thirds of these compounds were identified in extract by GC-MS analysis, which revealed 23 representative phytochemicals that may also be cancer pathway modulating, such as purines, fatty acids and phytol. Molecular docking analysis demonstrated that CP-23, CP-20, and CP-9 exhibited strong binding affinities toward the key therapeutic targets CDK4 and EGFR. Structural Interaction Fingerprint (SIFt) analysis further identified crucial binding residues, providing insight into their potential multi-target engagement. In silico ADMET profiling and DFT calculations suggested favorable pharmacokinetic characteristics and satisfactory electronic stability for the top-performing compounds. Additionally, molecular dynamics simulations confirmed the stability of the ligand protein complexes under near-physiological conditions. Collectively, these findings suggest that A. tephrosoides contains promising bioactive constituents capable of acting as multi-target modulators against breast cancer, warranting further experimental validation.