Adinda Saraswati, - (2020) KAJIAN POTENSI PIGMEN MIKROALGA Spirulina platensis SEBAGAI KANDIDAT ANTIKANKER PAYUDARA MENGGUNAKAN PENDEKATAN MOLECULAR DOCKING. S1 thesis, Universitas Pendidikan Indonesia.
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Abstract
Pigmen mikroalga Spirulina platensis dilaporkan memiliki aktivitas antikanker, antitumor, dan antiproliperatif. Namun, kajian interaksi molekulernya masih belum banyak diteliti. Pada penelitian ini, dilakukan kajian potensi pigmen Spirulina platensis sebagai kandidat antikanker payudara menggunakan simulasi molecular docking. Simulasi dilakukan untuk pigmen C-fikosianin, fikosianobilin, trans-β-karoten, 9-cis-β-karoten, trans-zeaxanthin, dan trans-diatoxanthin, terhadap empat reseptor hormon kanker payudara, yaitu: 1) estrogen receptor alpha (ERα) dan progesterone receptor (PR) untuk subjenis kanker payudara reseptor hormon positif; 2) human epidermal growth factor receptor 2 (HER2) untuk subjenis kanker payudara reseptor hormon negatif; dan 3) epidermal growth factor receptor (EGFR) untuk subjenis kanker payudara triple-negative. Tahapan penelitian yang dilakukan meliputi: preparasi protein, validasi metode docking, optimasi dan preparasi ligan, serta simulasi docking protein-ligan dan protein-protein. Hasil simulasi docking protein-ligan menunjukkan bahwa pigmen 9-cis-β-karoten membentuk kompleks dengan stabilitas tertinggi dengan ERα, HER2, dan EGFR, sedangkan pigmen trans-zeaxanthin membentuk kompleks dengan stabilitas tertinggi dengan PR. Harga ∆G pigmen 9-cis-β-karoten dengan ERα, HER2, dan EGFR secara berturut-turut sebesar: –10,2 kkal/mol; –9,7 kkal/mol; dan –9,1 kkal/mol, sedangkan untuk pigmen trans-zeaxanthin dengan PR adalah –7,8 kkal/mol. Pigmen fikosianobilin, trans-β-karoten, 9-cis-β-karoten, trans-zeaxanthin, dan trans-diatoxanthin mengikat di sisi aktif keempat reseptor, sedangkan C-fikosianin hanya mengikat di sisi aktif ERα, PR, dan EGFR. Analisis interaksi molekuler menunjukkan bahwa interaksi pigmen dengan reseptor di sisi pengikatan didominasi oleh gaya van der Waals dan interaksi hidrofobik. Simulasi docking protein-protein menunjukkan bahwa C-fikosianin menghasilkan harga afinitas pengikatan tertinggi dengan ERα (∆G = –55,32 kkal/mol). Berdasarkan hasil penelitian, disimpulkan bahwa pigmen dari mikroalga Spirulina platensis berpotensi sebagai kandidat antikanker payudara. Pigments of microalgae Spirulina platensis has been reported to exhibit anticancer, antitumor, and antiproliferative activities. However, the molecular interaction of pigments in the function of anticancers are still rare explored. In this study, a molecular docking simulation was carried out to screen the potential of pigments of Spirulina platensis as anti-breast cancer candidates. Molecular docking simulations was performed between C-phycocyanin, phycocyanobilin, trans-β-carotene, 9-cis-β-carotene, trans-zeaxanthin, and trans-diatoxanthin pigments with four breast cancer hormone receptors i.e. ERα (estrogen receptor alpha) and PR (progesterone receptor) for receptor hormone positive breast cancer subtype, HER2 (human epidermal growth factor receptor 2) for receptor hormone negative breast cancer subtype, and EGFR (epidermal growth factor receptor) for triple-negative breast cancer subtype. Research stages include: preparation of protein; docking methods validation; and preparation of ligand; protein-ligand and protein-protein docking simulations. Protein-ligand docking simulations displayed that 9-cis-β-carotene formed the most stable complexes with ERα, HER2, and EGFR, while trans-zeaxanthin formed the most stable complex with PR. The free energy of binding (∆G) of 9-cis-β-carotene and ERα, HER2, and EGFR were: –10.2 kcal/mol; –9.7 kcal/mol; –9.1 kcal/mol respectively, whereas the free energy of binding (∆G) of trans-zeaxanthin, and PR were –7.8 kcal/mol. Phycocyanobilin, trans-β-carotene, 9-cis-β-carotene, trans-zeaxanthin, and trans-diatoxanthin binds to the active site of all four receptors, whereas C-phycocyanin binds to the active site of ERα, PR, and EGFR. Molecular interactions indicated that pigments and receptors interactions were dominated by van der Waals forces and hydrophobic interactions. Protein-protein docking simulations suggested that C-phycocyanin formed complex with the highest free energy of binding with ERα (∆G = –55.32 kcal/mol). Research result shown that pigments of microalgae Spirulina platensis has potential as anti-breast cancer candidates. Keywords: anticancer, molecular docking, pigments, Spirulina platensis
| Item Type: | Thesis (S1) |
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| Additional Information: | No Panggil : S KIM ADI k-2020; NIM :1606659 |
| Uncontrolled Keywords: | anticancer, molecular docking, pigments, Spirulina platensis |
| Subjects: | L Education > L Education (General) Q Science > QD Chemistry |
| Divisions: | Fakultas Pendidikan Matematika dan Ilmu Pengetahuan Alam > Jurusan Pendidikan Kimia > Program Studi Kimia (non kependidikan) |
| Depositing User: | Adinda Saraswati |
| Date Deposited: | 01 Sep 2020 05:22 |
| Last Modified: | 01 Sep 2020 05:22 |
| URI: | http://repository.upi.edu/id/eprint/51774 |
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