Investigating the Cytotoxic Potential of Omphalodes cappadocica (Willd.) DC. on Breast Cancer Cells by Phytochemical‐Based Molecular Docking Studies: A Comparative Study of Aerial Parts and Roots

This study aims to evaluate the potential effects of Omphalodes cappadocica on a breast cancer cell line for the first time. The methanol extract of the aerial parts (Ae‐M) exhibited the strongest cytotoxicity against MCF‐7 and MDA‐MB‐231 cells after 48 h of incubation, with IC 50 values of 14.08 ± 0.05 and 10.63 ± 0.01 µg/mL, respectively. The root methanol extract (Ro‐M) exhibited significant activity in the MCF‐7 and MDA‐MB‐231 cell lines during 48 h of incubation, with IC 50 values of 19.25 ± 0.66 and 16.38 ± 0.02 µg/mL, respectively. Quantitative analysis by LC–MS/MS revealed that the main constituents of Ae‐M were rosmarinic, quinic, and vanillic acids. Quinic and fumaric acids were identified in Ro‐M. Quinic acid had a strong affinity for the target proteins PDB 3ERT, PDB 3HNG, and PDB 3KMU, with docking scores of −9.2, −7.8, and −6.6 kcal/mol, respectively. The docking score for rosmarinic acid for the target protein PDB 3HNG was determined to be −9.7 kcal/mol. The findings suggest that O. cappadocica may serve as a source for the development of anticancer agents.