| NIM | I1C020060 |
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| Namamhs | MONICA DYAH ACHDIANIS |
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| Judul Artikel | STUDI MOLECULAR DOCKING SENYAWA AKTIF RIMPANG BANGLE HANTU (Zingiber ottensii) TERHADAP TOLL LIKE RECEPTOR (TLR) |
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| Abstrak (Bhs. Indonesia) | Timbulnya perbedaan respon imun pada individu menyebabkan dibutuhkannya modifikasi respon imun terhadap patogen melalui modulasi sistem imun. Salah satu bahan yang kaya akan senyawa dengan aktivitas terhadap sistem imun adalah Z. ottensii. Penelitian ini bertujuan untuk menguji senyawa aktif Z. ottensii secara molecular docking untuk melihat potensi aktivitasnya terhadap TLR. Molecular docking dilakukan antara senyawa zerumbone, sabinene, terpinen-4-ol dan α humulene terhadap TLR (1, 2, 3, 4, 7 dan 8) menggunakan Molegro Virtual Docker untuk mengetahui interaksinya berdasarkan nilai rerank score dan jenis ikatan dengan membandingkan hasil docking terhadap kontrol positif Diprovocim, Cu-CPT17e, MPLA, Imiquimod, Motolimod dan Cu-CPT9b. Hasil molecular docking terhadap TLR3 menunjukkan bahwa senyawa uji yang memiliki afinitas terbaik jika ditinjau dari nilai rerank score, yaitu sabinene (-45.4522 kcal/mol), zerumbone (-41.0356 kcal/mol), α-humulene (-35.8302 kcal/mol), dan terpinen-4-ol (-33.6856 kcal/mol) dengan sabinene senyawa yang dinilai potensial karena memiliki afinitas lebih baik dari ligan natifnya. Hasil molecular docking terhadap TLR8 menunjukkan bahwa senyawa uji yang memiliki rerank score dari yang terendah, yaitu terpinen-4-ol ( 45,603 kcal/mol), sabinene (-41,7491 kcal/mol), zerumbone (-38,7404 kcal/mol), dan α-humulene (-36,0631 kcal/mol). Namun, senyawa uji tidak menempati sisi aktif baik pada TLR3 maupun TLR8. Untuk itu, sabinene berpotensi memiliki aktivitas terhadap TLR3. |
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| Abtrak (Bhs. Inggris) | The differences in individual immune responses have led to the need to modify the immune response to pathogens through modulation of the immune system. One of the materials rich in compounds with activity against the immune system is Z. ottensii. This study aims to test the active compounds of Z. ottensii by molecular docking to see their potential activity against TLR. Molecular docking was conducted between zerumbone, sabinene, terpinen-4-ol and α-humulene compounds against TLRs (1, 2, 3, 4, 7 and 8) using Molegro Virtual Docker to determine their interaction based on the rerank score value and bond type by comparing the docking results with positive controls Diprovocim, Cu CPT17e, MPLA, Imiquimod, Motolimod and Cu-CPT9b. The results of molecular docking against TLR3 showed that the test compounds that have the best affinity when viewed from the rerank score value, namely sabinene (-45.4522 kcal/mol), zerumbone (-41.0356 kcal/mol), α humulene (-35.8302 kcal/mol), and terpinen-4-ol (-33.6856 kcal/mol) with sabinene compound that is considered potential because it has better affinity than its native ligand. The results of molecular docking against TLR8 showed that the test compounds that had the lowest rerank score were terpinen-4-ol (-45.603 kcal/mol), sabinene (-41.7491 kcal/mol), zerumbone (-38.7404 kcal/mol), and α-humulene (-36.0631 kcal/mol). However, the test compounds did not occupy the active side on either TLR3 or TLR8. Therefore, sabinene has potential activity against TLR3. |
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| Kata kunci | Toll-like Receptor, Zingiber ottensii, Molecular Docking |
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| Pembimbing 1 | Dr. apt. Hanif Nasiatul Baroroh, M. Sc. |
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| Pembimbing 2 | Dr. Muhamad Salman Fareza, M.Si |
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| Pembimbing 3 | |
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| Tahun | 2024 |
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| Jumlah Halaman | 10 |
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| Tgl. Entri | 2024-07-18 07:28:35.958145 |
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