In Silico Study on Inhibitory Effect of Different Flavonoids on ERBB2 Protein Involved in Breast Cancer

Author(s): Yesha Rathi Sureshkumar, S. Deepika* and Bhupesh Yagnik

Abstract: ErbB2 plays an important role in different types of human cancers. The increased levels of expression of this erbB2 has been reported in breast cancer. The current in silico study aims a pharmacokinetic approach for the identification of inhibitory molecules to the ErbB2 protein involved in breast cancer. The structural analysis of ErbB2 was determined by using ProtParam (physicochemical properties) and secondary structure by SOPMA tool. The functional analysis of ErbB2 was carried out by Smart tool for domain analysis and protein-protein interactions from String database. The utilization of drug-likeness software, Molinspiration was used to analyze drug-likeness properties and bioactivity of the selected flavonoids (ligands). Tool ADMETsar was used to study pharmacokinetic properties (absorption, distribution, metabolism, excretion, and toxicity) of nine ligands. Molecular docking of five receptors (4HRL,1MFG,4HRM, 1MFL and 4HRN) with nine ligands (L1-Apigenin, L2-Curcumin, L3-Genistein, L4-Kaempferol, L5-Luteolin, L6-Narigenin, L7-Parthenolide, L8-Pterostilbene and L9-Thymoquinone) were performed individually using software Hex 8.0 . The best docked molecules were selected and Patchdock was carried out. Based upon molecular docking results and binding interaction analysis, this study represents one potential flavonoid (curcumin) with low E value ranging between to-250.04 to-240.03. This ligand has high cytochrome inhibitory effect. Therefore, Curcumin can be used as lead compound in treating breast cancer in the future.

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