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Ni Ketut Nitya Cahyani
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Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology

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In silico study of baicalin as an inhibitor of HER-2 receptor in breast cancer Kadek Adi Arya Wiranata; Made Agus Widiana Saputra; Ni Kadek Diah Parwati Dewi; Ni Ketut Nitya Cahyani
Pharmacy Reports Vol. 2 No. 1 (2022): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (328.171 KB) | DOI: 10.51511/pr.26

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.
Co-Authors Kadek Adi Arya Wiranata Made Agus Widiana Saputra Ni Kadek Diah Parwati Dewi