Krisnamurti, Gabriella Chandrakirana (2018) Analisis In-Silico Senyawa Bioaktif Jahe (Zingiber officinale) sebagai Anti-Inflamasi melalui Penghambatan Sekresi Prostaglandin. Sarjana thesis, Universitas Brawijaya.
Abstract
Inflamasi menimbulkan rasa nyeri yang disebabkan oleh peningkatan sekresi prostaglandin oleh protein siklooksigenase. Kinerja siklooksigenase perlu dihambat untuk mengurangi inflamasi. Penghambatan dilakukan oleh senyawa atau obat salah satunya acetaminophen dan bioaktif senyawa dari jahe.yang berikatan pada sisi katalitik siklooksigenase Tujuan penelitian ini yaitu untuk mengidentifikasi interaksi acetaminophen, 10-shogaol, dan 10-gingerol terhadap COX-1/COX-2 dan mengetahui selektivitas acetaminophen, 10-shogaol, dan 10-gingerol dipengaruhi pelarut terhadap COX-1/COX-2 melalui energy binding. Analisis dilakukan secara in silico. Protein COX-1 (1EQG) dan COX-2 (6COX) diperoleh dari PDB dan ligan acetaminophen (CID1983), 10-shogaol (CID6442612), dan 10-gingerol (CID1681115) diperoleh dari PubChem. Preparasi protein dilakukan menggunakan Discovery Studio 3.5 dan ligan menggunakan PyRx 0.8. Perlakuan yang digunakan yaitu docking dengan HEX 8.0 kemudian membandingkan interaksi menggunakan Discovery Studio 3.5. Analisis energy binding dan penambahan pelarut menggunakan LeadIT Biosolve 2.3.2. Hasil penelitian ini menyatakan bahwa interaksi COX-1 dan/atau COX-2 dengan ligan berada pada sisi katalitik dan memiliki tiga residu asam amino yang diduga menjadi kunci dari interaksi tersebut, yaitu Pro 542, Leu 224, dan Leu 238. Senyawa 10-shogaol cenderung menghambat COX-1 sedangkan acetaminophen dan 10-gingerol menghambat COX-2. Efisiensi ligand an energy binding yang paling baik dimiliki oleh 10-gingerol yang diberi pelarut. Pelarut berupa DMSO dapat menurunkan energy binding dan meningkatkan efisiensi ligan. Selektivitas interaksi tidak dapat teridentifikasi maksimal dengan energy binding karena energi yang dibutuhkan ligan untuk berinteraksi dengan COX-1 atau COX-2 sama. Senyawa 10-gingerol dalam hal ini berinteraksi dengan residu asam amino yang sama dengan acetaminophen dan diprediksi 10-gingerol dapat menggantikan acetaminophen, namun penelitian ini masih membutuhkan identifikasi lebih lanjut.
English Abstract
Inflammation causes pain which occurred because of excess prostaglandin secretion by cyclooxygenase. Cyclooxygenase function must be inhibited to reduce inflammation. Inhibition was done by bioactive compound or drug, acetaminophen and ginger bioactive compounds, which bind to cyclooxygenase catalytic sites. Aims of this study are to identify interaction of acetaminophen, 10-shogaol, and 10-gingerol towards COX-1/COX-2 and to identify the selectivity of ligands affected by solvent towards COX-1/COX-2. Selectivity of interactions is defined by binding energy. Analysis was done in in-silico. COX-1 protein (1EQG) and COX-2 (6COX) were obtained from PDB, whether ligands acetaminophen (CID1983), 10-shogaol (CID6442612), and 10-gingerol (CID1681115) were obtained from PubChem. Protein preparation was done by Discovery Studio 3.5 and ligands were done by PyRx 0.8. Proteins and ligands were docked using HEX 8.0 then compared the interaction using Discovery Studio 3.5. Energy binding analysis and solvent treatment were done by LeadIT Biosolve 2.3.2. The result state that interaction of COX-1 and/or COX-2 with ligands occurred in catalytic sites and have three amino acid residues which predicted as essential factor in those interactions. Those three amino acid residues are Pro 542, Leu 224, and Leu 238. The 10-shogaol likely inhibits COX-1, whether acetaminophen and 10-gingerol likely inhibit COX-2. Good Ligand efficiency and energy binding owned by 10-gingerol with solvent. The DMSO as solvent reduces energy binding and increase ligand efficiency. The selectivity of those interactions did not identified properly because energy which spent for ligand to interact with COX-1 or COX-2 are same. The 10-gingerol has same amino acid residue with acetaminophen and predicted that 10-gingerol can alternate acetaminophen, but this study still need further research.
| Item Type: | Thesis (Sarjana) |
|---|---|
| Identification Number: | SKR/MIPA/2018/472/051900401 |
| Uncontrolled Keywords: | Acetaminophen, COX, gingerol, prostaglandin, shogaol. Acetaminophen, COX, gingerol, prostaglandin, shogaol. |
| Subjects: | 600 Technology (Applied sciences) > 615 Pharmacology and therapeutics > 615.7 Pharmacokinetics > 615.79 Miscellaneous classes of drugs > 615.792 Anti-infective agents |
| Divisions: | Fakultas Matematika dan Ilmu Pengetahuan Alam > Biologi |
| Depositing User: | Budi Wahyono Wahyono |
| Date Deposited: | 09 Jun 2020 04:13 |
| Last Modified: | 18 Oct 2021 06:37 |
| URI: | http://repository.ub.ac.id/id/eprint/168815 |
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