In silico study of lutein as anti-HER-2 receptors in breast cancer treatment

Ni Ketut Nitya Cahyani; Wahyu Nadi Eka Putri; I Kadek Diva Dwivayana; Ni Putu Dinda Mirayanti; Ni Putu Linda Laksmiani

doi:10.51511/pr.17

Ni Ketut Nitya Cahyani Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-3699-2473
Wahyu Nadi Eka Putri Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0001-6822-7015
I Kadek Diva Dwivayana Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-1202-0223
Ni Putu Dinda Mirayanti Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0001-9371-1650
Ni Putu Linda Laksmiani Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-5492-7923

Keywords: breast cancer, HER-2, lutein, molecular docking, in silico

Abstract

Human Epidermal Receptor-2 (HER-2) overexpression is implicated in breast cancer progression; thus, HER-2 is widely used as the target of anticancer therapy. Lapatinib is a drug widely used to inhibit the HER-2 receptor and tyrosine kinase; however, it develops drug resistance. Lutein is promising to be developed as breast cancer therapy. This study aims to determine the mechanism of inhibition of HER-2 receptor overexpression by lutein in silico. Molecular docking was carried out by optimizing the lutein and lapatinib, preparing of protein target HER-2 (PDB ID 3PP0), validating of molecular docking protocol, and docking of lutein and lapatinib on HER-2. The study resulted in the binding energy of -12.37 kcal/mol, while the binding energy of the native ligand and lapatinib to HER-2 was -10.43 kcal/mol and -12.25 kcal/mol, respectively. The binding energy showed that lutein has potential as breast anticancer suggested from the stronger affinity to HER2.

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