Sitanggang, Romasni and Yunita Eka Puspitasari, S.Pi, MP and Dr. ir. Hardoko, MS (2022) Analisis In-silico Senyawa Bioaktif Ekstrak Etil Asetat Daun Mangrove Bido-Bido (Ceriops decandra (Griff) Ding Hou) Sebagai Inhibitor α -Glukosidase dan α-Amilase. Sarjana thesis, Universitas Brawijaya.
Abstract
Diabetes mellitus adalah penyakit yang ditandai dengan kadar glukosa darah melebih normal. Penyakit diabetes apabila sudah kronis menyebabkan gangguan pada seluruh tubuh. Diabetes melitus tidak dapat disembuhkan tetapi kadar gula darah dapat dikendalikan. Beberapa farmakologi menemukan jenis obat oral yang akan digunakan untuk antidiabetes. Berdasarkan mekanisme kerjanya obat oral ada inhibitor katabolisme karbohidrat yakni inhibitor α-glukosidase yang bekerja menghambat kerja enzim-enzim pencernaan yang mencerna karbohidrat sehingga memperlambat absoprsi glukosa sehingga dapat menurunkan glukosa darah. Pada pembentukan glukosa dan matosa enzim α-amilase bekerja pada pankreas manusia. Penghambatan enzim α-amilase dapat menunda dan memperlambat waktu cerna karbohidrat sehingga menurunkan absorbsi glukosa di usus dan mencegah peningkatan kadar plasma glukosa. Mangrove Ceriops sp diketahui memiliki aktivitas sebagai antidiabetes dengan kandungan yang ada pada mangrove. Kandungan senyawa metabolit sekunder pada tumbuhan mangrove yakni golongan steroid, triterpen, saponin, flavonoid, alkaloid dan tanin. Bagian mangrove C. decandra(Griff) Ding Hou yang dimanfaatkan sebagai bahan baku obat tradisional adalah buah (yang masih muda), daun, batang, kulit batang dan akar untuk mengobati asma, diabetes, rematik, hepatitis, penyakit kulit, kolera, malaria, disentri, demam, analgesik, antiseptik dan antibiotik. Tujuan dari penelitian ini adalah utuk mengetahui apa senyawa aktif yang terkandung dalam ekstrak daun mangrove C. decandra(Griff) Ding Hou dengan hasil ekstraksi pelarut etil asetat dan juga untuk menentukan apakah senyawa bioaktif daun mangrove C. decandra (Griff) Ding Hou dapat menghambat enzim α-glukosidase dan α-amilase secara insilico. Penelitian yang akan dilakukan adalah untuk mengetahui potensi penghambatan hasil ekstraksi daun mangrove C. decandra(Griff) Ding Hou dengan metode ekstraksi maserasi dengan pelarut etil asetat lalu identifikasi senyawa bioaktif dengan LC-HRMS dan analisis in-silico. Data hasil senyawa bioaktif tersebut akan dilakukan analisis secara in-silico dengan menggunakan program program yang digunakan dalam analisis in-silico terdapat sebanyak 2 yaitu PyRx untuk penambatan molekular yang menghasilkan nilai binding energi yang dalam programnya terdapat Autodock Vina, Vina wizard. Open Babel Discovery studio 2021 adalah program untuk preparasi reseptor, visualisasi 2D dan 3D. Program tersebut digunakan untuk mengetahui potensi penghambatan enzim α-glukosidase oleh senyawa yang terkandung pada daun mangrove C. decandra (Griff) Ding Hou berdasarkan nilai binding. Hasil identifikasi senyawa fitokimia dari uji LC-HRMS menghasilkan jenis senyawa yakni kelompok flavonoid, fenolik, alkaloid, saponin dan steroid. Nilai binding ligan uji terbaik adalah quercetin (-9,1 kkal/mol), oleanolic acid (-8,8kkal/mol), epicatechin (-8,3 kkal/mol) dari ligan kontrol dan ligan native yakni pada makromolekul α-glukosidase dengan ligan kontrol acarbose nilai binding affinity -8,3 kkal/mol dan ligan kontrol metformin -5,0 kkal/mol sedangkan pada makromolekul α-amilase dengan ligan kontrol acarbose nilai binding affinity –8,3 kkal/mol dan ligan kontrol metformin -4,6 kkal/mol dengan nilai binding terbaik adalah oleanolic acid (-9,3 kkal/mol), flurandrenolide (-8,9 kkal/mol), reserphine (-8,7 kkal/mol) dan epicatechin (-8,4 kkal/mol). Kesimpulan yang dapat diambil dari analisis ini adalah daun mangrove bido-bido (C. decandra(Griff) Ding Hou) memiliki potensi yang lebih dalam menghambat enzim α-glukosidase dan α-amilase secara dibandingkan dengan acarbose, metformin dan ligan native kedua enzim tersebut. Hal tersebut disebabkan oleh lebih rendahnya nilai binding affinity dari interaksi senyawa uji dibandingkan dengan nilai binding affinity dari interaksi ligan native. Dilihat dari residu asam amino dan posisi letak setiap uji dengan enzim glukosidase dan α-amilase dapat disimpulkan bahwasanya senyawa-senyawa tersebut menginhibisi enzim secara kompetitif dan non-kompetitif.
English Abstract
Diabetes mellitus is a disease characterized by blood glucose levels that are more than normal. Diabetes when it is chronic causes disturbances throughout the body. Diabetes mellitus cannot be cured but blood sugar levels can be controlled. Some pharmacologists find the type of oral drug to be used for antidiabetic. Based on the mechanism of action of oral drugs, there are inhibitors of carbohydrate catabolism, namely α-glucosidase inhibitors which work by inhibiting the work of digestive enzymes that digest carbohydrates so that it slows down glucose absorption so that it can lower blood glucose. In the formation of glucose and carbohydrates, the enzyme α-amylase acts on the human pancreas. Inhibition of the α-amylase enzyme can delay and slow down the digestion time of carbohydrates, thereby reducing the absorption of glucose in the intestine and preventing an increase in plasma glucose levels. Mangrove Ceriops sp is known to have antidiabetic activity with the content contained in mangroves. The content of secondary metabolites in mangrove plants are steroids, triterpenes, saponins, flavonoids, alkaloids and tannins. The parts of the mangrove C. decandra (Griff) Ding Hou that are used as raw materials for traditional medicine are the fruit (which is still young), leaves, stems, bark and roots to treat asthma, diabetes, rheumatism, hepatitis, skin diseases, cholera, malaria, dysentery, fever, analgesics. , antiseptic and antibiotic. The purpose of this study was to determine what the active compounds contained in the extract of C. decandra (Griff) Ding Hou mangrove leaves with the extraction of ethyl acetate solvent and also to determine whether the bioactive compounds of C. decandra (Griff) Ding Hou mangrove leaves could inhibit α-glucosidase and α-amylase enzymes insilico. The research that will be carried out is to determine the potential inhibition of the extraction of C. decandra(Griff) Ding Hou mangrove leaves by maceration extraction method with ethyl acetate solvent and identification of bioactive compounds by LC-HRMS and in-silico analysis. The data on the results of these bioactive compounds will be analyzed in-silico using the programs used in the in-silico analysis, there are as many as 2, namely PyRx for molecular anchoring which produces energy binding values which in the program include Autodock Vina, Vina wizard. Open Babel Discovery studio 2021 is a program for receptor preparation, 2D and 3D visualization. The program was used to determine the potential inhibition of the -glucosidase enzyme by compounds contained in C. decandra(Griff) Ding Hou mangrove leaves based on the binding value. The results of the identification of phytochemical compounds from the LC-HRMS test resulted in the types of compounds namely flavonoid, phenolic, alkaloid, saponin and steroid groups. The best test ligand binding values were quercetin (-9,1 kcal/mol) , oleanolic acid (-8,8 kcal/mol), epicatechin (-8,3 kcal/mol) from control ligands and native ligands in the macromolecule. α-glucosidase with acarbose control ligand binding affinity value of -8,3 kcal/mol and metformin control ligand -5,0 kcal/mol while in macromolecule α-amylase with acarbose control ligand the binding affinity value of -8,3 kcal/mol and metformin control ligand -4,6kcal/mol with the best binding value were oleanolic acid (-9,3 kcal/mol), flurandrenolide (-8,9 kcal/mol), reserphine (-8,7 kcal/mol) and epicatechin (-8,4 kcal/mol). The conclusion that can be drawn from this analysis is that the mangrove leaves of bido-bido (C. decandra(Griff) Ding Hou) have more potential to inhibit α-glucosidase and α-amylase enzymes compared to acarbose, metformin and the native ligands of these two enzymes. This is due to the lower binding affinity value of the interaction of the test compound compared to the binding affinity value of the native ligand interaction. Judging from the amino acid residues and the position of each test with glucosidase and α-amylase enzymes, it can be concluded that these compounds inhibit the enzyme competitively and non-competitively.
| Item Type: | Thesis (Sarjana) |
|---|---|
| Identification Number: | 0522080331 |
| Subjects: | 600 Technology (Applied sciences) > 639 Hunting, fishing & conservation > 639.2 Commercial fishing, whaling, sealing |
| Divisions: | Fakultas Perikanan dan Ilmu Kelautan > Teknologi Hasil Perikanan |
| Depositing User: | Sugeng Moelyono |
| Date Deposited: | 12 Apr 2023 07:10 |
| Last Modified: | 12 Apr 2023 07:10 |
| URI: | http://repository.ub.ac.id/id/eprint/198217 |
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