Abstract
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.
Highlights
Baicalin and lapatinib structures were obtained from https://pubchem.ncbi.nlm.nih.gov/ and optimized using HyperChem 8.The HER-2 protein (PDB ID: 3PP0) containing 03Q native ligand was retrieved from http://www.rcsb.org and they were separated by Chimera 1.10.1.The grid box size and grid center coordinate for validation of the docking protocol and baicalin and lapatinib docking were refer to Putra et al [10]
Docking of baicalin and lapatinib to HER-2 protein resulted in ten conformations with the lowest binding energy of baicalin and lapatinib were -6.21 kcal/mol and -12,19 kcal/mol (Table 2 and 3)
The 03Q native ligand and lapatinib associated to HER-2 through MET 801 residue, while baicalin through LYS 753 residue (Figure 3)
Summary
Breast cancer is the second leading cause of cancer death in women, with approximately 25% of breast cancers classified as HER-2 positive [1]. Human epidermal growth factor receptor 2 (HER2) is overexpressed in 20–30% of breast cancer tumors [2]. Treatment of breast cancer depends on the size of the lesion, hormone receptivity and histologic markers, presence or absence of metastatic or contralateral disease, and patient age. HER2-targeted therapies are an important advance in breast cancer treatment. A tyrosine kinase inhibitor that targets HER-2, is a drug used for breast cancer therapy [3]. Signaling through other ErbB/HER RTKs can transactivate HER2 and amplify signal transduction downstream, bypassing the inhibitory effect of lapatinib [4]
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