<p>HPLC/MS analysis results</p>

Three of the detected bioactive phytoconstituents, namely liquiritigenin, isofraxidin, and artemisinin, were docked against three cancer-associated protein targets corresponding to the three investigated cancer cell lines. The selected targets were TP53/p53 in the HCT-116 colorectal cancer cell line, AKT1 in the MDA cell line, and KRAS in the PANC-1 pancreatic cancer cell line. A marked decrease in cell viability was observed in the human colon and breast cancer cell lines at plant extract concentrations of 0.046–50 mg/mL.

The highest cytotoxicity, around 45%, was observed against human colon cancer cells at concentrations of 12.5–50 mg/mL. And the cytotoxicity was around 40% against breast cancer cells at a concentration of 50 mg/mL. The plant remedy exhibited moderate cytotoxicity against pancreatic cancer cells, with an IC₅₀ of approximately 20% at the highest tested concentration.

The biocompatibility of the aqueous extract was predicted; hence, normal epithelial cells retained their viability at 1.5 mg/mL and showed a moderate-to-weak effect at higher concentrations. The herbal extract exhibits the highest IC₅₀ values against EA and PANC1 of 220–240 µg/mL, whereas against MDA-MB-231 and HCT-116 cells, the IC₅₀ values are significantly lower at 80–100 µg/mL. This indicates greater sensitivity of breast and colon cancer cell lines to the natural product.

The simulation analyses demonstrate that isofraxidin and liquiritigenin have better binding affinity to the selected proteins than artemisinin. The best overall complexes were TP53-isofraxidin and TP53-liquiritigenin, with docking scores around −8 kcal/mol, followed by KRAS-liquiritigenin and AKT1-isofraxidin. To sum up, <i>A. herb alba</i> has a potential selective anticancer effect that may be attributed to the phenolic compounds constituents.

These promising findings warrant further study to elucidate its mechanism of action, safety profile, and to predict the optimal dosage formulation.</p></div>