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

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In silico study of lutein as anti-HER-2 receptors in breast cancer treatment Cahyani, Ni Ketut Nitya; Putri, Wahyu Nadi Eka; Dwivayana, I Kadek Diva; Mirayanti, Ni Putu Dinda; Laksmiani, Ni Putu Linda
Pharmacy Reports Vol. 1 No. 1 (2021): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (426.851 KB) | DOI: 10.51511/pr.17

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.
Chlorogenic acid and kojic acid as anti-hyperpigmentation: in silico study Yudantara, I Made Agus; Cahyani, Ni Ketut Nitya; Saputra, Made Agus Widiana; Dewi, Ni Kadek Diah Parwati
Pharmacy Reports Vol. 1 No. 2 (2021): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (331.496 KB) | DOI: 10.51511/pr.23

Abstract

Hyperpigmentation is a skin problem caused by excessive melanin production due to continuous ultraviolet (UV) radiation. Kojic acid inhibiting melanin synthesis by tyrosinase enzyme is a prevalent treatment for hyperpigmentation. This study aims to determine the potential of chlorogenic acid and kojic acid as an anti-hyperpigmentation against tyrosinase using in silico molecular docking. The docking process involved optimizing chlorogenic acid and kojic acid structures, preparing tyrosinase protein (PDB ID: 5M8O), validating the molecular docking method, and docking of chlorogenic acid and kojic acid on tyrosinase. The binding energy of chlorogenic acid and kojic acid were -4.59 kcal/mol and -3.75 kcal/mol, while the binding energy of 0TR native ligand was -5.02 kcal/mol. The interaction of chlorogenic acid to tyrosinase involved ARG 321 and ARG 374 residues. The results suggest that chlorogenic acid and kojic acid has the potential as anti-hyperpigmentation agents through inhibition of the tyrosinase enzyme.
Co-Authors Dewi, Ni Kadek Diah Parwati Dwivayana, I Kadek Diva Mirayanti, Ni Putu Dinda Ni Putu Linda Laksmiani Putri, Wahyu Nadi Eka Saputra, Made Agus Widiana Yudantara, I Made Agus