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

  • Kadek Adi Arya Wiranata Department of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bukit Jimbaran, Badung, Bali 80361, Indonesia https://orcid.org/0000-0003-1181-730X
  • Made Agus Widiana Saputra Department of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bukit Jimbaran, Badung, Bali 80361, Indonesia https://orcid.org/0000-0003-2090-5395
  • Ni Kadek Diah Parwati Dewi Department of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bukit Jimbaran, Badung, Bali 80361, Indonesia https://orcid.org/0000-0001-5231-3541
  • Ni Ketut Nitya Cahyani Department of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bukit Jimbaran, Badung, Bali 80361, Indonesia https://orcid.org/0000-0002-3699-2473
Keywords: baicalin, breast cancer, HER-2, lapatinib, molecular docking

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.

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Published
2022-01-30
How to Cite
Kadek Adi Arya Wiranata, Made Agus Widiana Saputra, Ni Kadek Diah Parwati Dewi, & Ni Ketut Nitya Cahyani. (2022). In silico study of baicalin as an inhibitor of HER-2 receptor in breast cancer . Pharmacy Reports, 2(1), 26. https://doi.org/10.51511/pr.26