In silico study of baicalin as an inhibitor of HER-2 receptor in breast cancer

Breast cancer is the second cause of female death in the world. Lapatinib targeting HER-2 is the common inhibitor for breast cancer therapy. This study reports the potential of baicalin as an inhibitor of HER-2 through in silico molecular docking. The study was conducted by structure optimization of baicalin and lapatinib, preparation of HER-2 (PDB ID: 3PP0) target protein, validation of the molecular docking method, and docking of baicalin and lapatinib. The results showed that baicalin had an affinity for HER-2 with a binding energy of -6.0 kcal/mol, while the binding energy of the 03Q native ligand and lapatinib to HER-2 was -4.79 kcal/mol and -3.98 kcal/mol, respectively. This finding indicated that baicalin is a potential breast anticancer through the inhibition of the HER-2 protein.