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Wahyu Nadi Eka Putri
Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia
Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology

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In silico molecular docking of quercetin as anti-colorectal cancer agents by inhibiting LT4AH Made Agus Widiana Saputra; Anak Agung Istri Rani Mahaswari; Ni Ketut Sri Anggreni; Wahyu Nadi Eka Putri; Ni Putu Linda Laksmiani
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 (333.564 KB) | DOI: 10.51511/pr.16

Abstract

Colorectal cancer is a malignant neoplasm originating from the colon or rectum. Overexpression of leukotriene A4 hydrolase (LTA4H) increases the growth of HCT116 colon cancer cells, therefore, this enzyme becomes an attractive target for commercial drug bestatin. Meanwhile, quercetin is a member of flavonoids possessing a wide variety of anticancer. This study aimed to determine the potential of quercetin as anti-colorectal cancer by inhibiting LTA4H through in silico molecular docking. The docking process involved optimizing quercetin structure, preparing LTA4H protein (PDB ID: 3U9W), validating the molecular docking method, and docking quercetin and bestatin on LTA4H. The binding energy of quercetin to LTA4H was -9.57 kcal/mol, while 28P native ligand and bestatin yielded -10.22 kcal/mol and -9.10 kcal/mol, respectively. Based on the binding energy value, quercetin has a potential inhibitory against the LTA4H.
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
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.
Co-Authors Anak Agung Istri Rani Mahaswari I Kadek Diva Dwivayana Made Agus Widiana Saputra Ni Ketut Nitya Cahyani Ni Ketut Sri Anggreni Ni Putu Dinda Mirayanti Ni Putu Linda Laksmiani