Molecular docking and dynamic simulations of Rosmarinus officinalis L anti-breast cancer activity against MCF-7 cell line

Breast cancer (BC) is one of the most frequent types of cancer that affect women and various hormone therapy strategies have been designed to attenuate the proliferation of cancer cells. In this study, the anticancer potential of Rosmarinus officinalis essential oils (ROEO) from Taza region (Morocco) was investigated against the MCF-7 cell line. Molecular docking, ADME assessment, toxicity evaluation and molecular dynamics simulation were used to evaluate the anticancer activity of 32 molecules present in ROEO. ADME and toxicity tests showed that the main molecules presented a good profile and obey to Lipinski's rule. Molecular docking revealed that α-pinene exhibit a strong binding affinity toward the Human estrogen receptor alpha protein (PDB ID: 2IOG) and having an energy score of -10.2 kcal/mol. Molecular dynamics simulations during 100 ns revealed a significant stability of the complex with two ligands (α -pinene and borneol) exhibiting the highest affinity during molecular docking (-10. 2 and -9.0 kcal/mol respectively) by forming binding interactions with the two ligands. This interaction helps prevent the binding of E2 with ER-α, consequently inhibiting the proliferation of cancer cells within the MCF-7 cell line. The in silico approach followed showed that the molecules contained in ROEO could exhibit anticancer activity.