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 IC50 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 IC50 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.