Sairina, Alfian Bagus (2024) Analisis Hubungan Interaksi Molekuler Ligan Pemanis terhadap Potensi Kemanisan. Other thesis, Institut Teknologi Sepuluh Nopember.
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Abstract
Penelitian ini dilaporkan interaksi molekuler ligan pemanis terhadap potensi kemanisan. Penelitian didahului dengan mengoptimalkan geometri molekuler ligan pemanis menggunakan metode dan basis set B3LYP/6-311G untuk menghasilkan struktur ligan alitame, fruktosa, glukosa, neotame, sukralosa, sukrosa, dan xylitol yang lebih stabil untuk digunakan dalam simulasi molecular docking. Hasil optimasi geometri memberikan informasi tentang energi titik tunggal dan energi celah pita masing-masing ligan. Informasi ini diperlukan untuk memahami sifat fisik dan kimia molekul tersebut. Metode molecular docking digunakan untuk memodelkan interaksi ligan pemanis yang teroptimasi secara geometri dengan reseptor rasa manis manusia T1R2-T1R3 dengan fokus pada potensi kemanisan. Analisis hasil docking menunjukkan bahwa ligan dengan energi ikat yang lebih rendah cenderung memiliki potensi kemanisan yang lebih tinggi, diindikasikan oleh konstanta korelasi yang signifikan. Interaksi molekuler ligan-reseptor seperti ikatan hidrogen, hidrofobik, jembatan garam, dan halogen juga berkontribusi dalam membentuk sifat sensoris molekul pemanis. Penelitian ini memberikan wawasan mendalam tentang struktur dan sifat molekuler yang berkontribusi pada tingkat kemanisan relatif dengan potensi aplikasi dalam pengembangan pemanis alami atau sintetis yang lebih efektif.
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This study reports the molecular interactions of sweetener ligands concerning sweetness potential. The research begins with optimizing the molecular geometry of sweetener ligands using the B3LYP/6-311G method and basis set to produce more stable structures of ligands such as alitame, fructose, glucose, neotame, sucralose, sucrose, and xylitol for use in molecular docking simulations. The geometry optimization results provide information on the single-point energy and band gap energy of each ligand. This information is necessary to understand the physical and chemical properties of these molecules. The molecular docking method is used to model the interaction of geometrically optimized sweetener ligands with the human sweet taste receptor T1R2-T1R3, focusing on sweetness potential. Analysis of the docking results shows that ligands with lower binding energy tend to have higher sweetness potential, indicated by a significant correlation constant. Molecular interactions between ligands and receptors, including hydrogen bonds, hydrophobic interactions, salt bridges, and halogen interactions, play a significant role in determining the sensory properties of sweetener molecules. This study provides deep insights into the structural and molecular properties contributing to relative sweetness levels, with potential applications in developing more effective natural or synthetic sweeteners.
| Item Type: | Thesis (Other) |
|---|---|
| Uncontrolled Keywords: | B3LYP/6-311G, Molecular Docking, Potensi Kemanisan, Reseptor Rasa Manis T1R2-T1R3, Sweetness Potential, T1R2-T1R3 Sweet Taste Receptor |
| Subjects: | Q Science > QD Chemistry > QD251.2 Chemistry, Organic. Biochemistry Q Science > QD Chemistry > QD471 Chemical compounds - Structure and formulas Q Science > QD Chemistry > QD481 Chemical structure. |
| Divisions: | Faculty of Science and Data Analytics (SCIENTICS) > Chemistry > 47201-(S1) Undergraduate Thesis |
| Depositing User: | Alfian Bagus Sairina |
| Date Deposited: | 27 Aug 2024 02:22 |
| Last Modified: | 27 Aug 2024 02:22 |
| URI: | http://repository.its.ac.id/id/eprint/114540 |
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