Alfikri, Mochamad Arega and Yunita Eka Puspitasari, S.Pi, MP and Dr. Ir. Hardoko, MS (2022) Analisis In silico Senyawa Bioaktif Ekstrak Metanol Daun Mangrove Bido-bido (Ceriops decandra (Griff.) Ding Hou) Sebagai Inhibitor α-Glukosidase dan α-Amilase. Sarjana thesis, Universitas Brawijaya.
Abstract
Penyakit diabetes adalah penyakit kronik yang bisa timbul karena akibat kegagalan kerja organ pankreas dalam memproduksi insulin. Insulin yang dihasilkan oleh pankreas digunakan untuk mengatur metabolisme karbohidrat dalam tubuh. Sampai hari ini penyakit diabetes melitus merupakan penyakit yang banyak menyebabkan kematian, sehingga perlunya untuk dilakukan pengobatan agar tidak menimbulkan efek kronis yang berkelanjutan. Salah satu bentuk pengobatannya adalah dengan menghambat kinerja enzim α-glukosidase dan enzim α-amilase, yakni kedua enzim yang berperan dalam pengaturan glukosa dalam tubuh. Daun mangrove bido-bido (Ceriops decandra (Griff.) Ding Hou) dalam sebuah penelitian dilaporkan memiliki kandungan senyawa flavonoid. Senyawa flavonoid merupakan jenis senyawa yang memiliki potensi sebagai antidiabetes. Flavonoid merangsang kinerja dalam proses penurunan kadar glukosa dalam darah. Penelitian ini dilakukan dengan tujuan untuk mengidentifikasi kandungan senyawa yang ada pada daun mangrove bido-bido (Ceriops decandra (Griff.) Ding Hou) secara in silico. Analisis in silico adalah sebuah metode penelitian dengan memanfaatkan teknologi yakni melalui teknik komputasi dan database untuk mengembangkan penelitian lebih lanjut. Nantinya akan diketahui senyawa yang berpotensi dalam menghambat enzim α-glukosidase dan enzim α-amilase dengan dilihat pada nilai binding affinity. Metode penelitian yang digunakan dalam penelitian ini adalah metode deskriptif, dimana tahapan penelitiannya meliputi preparasi sampel, ekstraksi, analisis kadar air, kadar logam berat, analisis LC-HRMS, dan analisis in silico melalui molecular docking. Proses ekstraksi dalam penelitian ini dilakukan secara bertingkat dengan menggunakan tiga pelarut yang berbeda. Pelarut yang digunakan berdasarkan tingkat polaritasnya, yakni n-heksan, etil asetat dan metanol. Proses ekstraksi dilakukan selama 3x 24 jam untuk setiap pelarutnya, yang kemudian ekstrak dipekatkan menggunakan rotary evaporator. Proses dilanjutkan dengan analisis menggunakan LC-HRMS. Metode docking dilakukan masing masing terhadap enzim α-glukosidase dan enzim α-amilase dengan menggunakan program Autodock Vina, Vina Wizard, Open Babel dalam PyRx dan Discovery Studio 2021. Hasil dari LC-HRMS dikelompokkan ke dalam jenis senyawa yang termasuk flavonoid, alkaloid dan steroid yang kemudian dikelompokkan dalam fitokomia dengan jumlah 8 senyawa. Hasil dari analisis in silico yakni hasil nilai binding affinity proses molecular docking yang telah dilakukan. Data hasil meliputi pada ligan kontrol terhadap enzim α-glukosidase didapatkan nilai acarbose (-8,2kkal/mol) dan metformin (-5 kkal/mol). Sedangkan hasil terhadap enzim α-amilase didapatkan nilai acarbose (-8,2 kkal/mol) dan metformin (-4,6 kkal/mol). Hasil terbaik nilai binding affinity proses molecular docking dari ligan uji terhadap makromolekul enzim α-glukosidase, didapatkan oleh 4 senyawa dengan nilai lebih dibandingkan dengan ligan kontrol yakni limonin, quercetin, rutin dan (-)-epicatechin, dengan penghambatan kompetitif pada senyawa rutin dan non kompetitif pada limonin, quercetin dan (-)-epicatechin. Nilai tersebut meliputi ligan terhadap enzim α-glukosidase untuk senyawa quercetin (-9,1 kkal/mol), limonin (-9,1 kkal/mol), rutin (-8,8 kkal/mol) dan (-)-epicatechin (-8,4 kkal/mo. Hasil terbaik nilai binding affinity proses molecular docking dari ligan uji terhadap makromolekul enzim α-amilase, didapatkan oleh 5 senyawa dengan nilai tertinggi yakni senyawa limonin (-10,5 kkal/mol), flurandrenolide (-8,9 kkal/mol), rutin (-8,7 kkal/mol), (-) epicatechin (-8,6 kkal/mol) dan isorhamnetin (-8,2 kkal/mol) dengan senyawa uji secara keseluruhan termasuk dalam penghambatan kompetitif. Berdasarkan hasil penelitian disimpulkan bahwa senyawa berpotensi menghambat enzim α-glukosidase yakni (-)-epicatechin, limonin, quercetin dan rutin. Sedangkan untuk senyawa yang berpotensi menghambat enzim α-amilase yakni (-)-epicatechin, flurandrenolide, isorhamnetin, limonin, dan rutin. Hal ini dilihat pada nilai binding affinity yang didapatkan saat molecular docking dimana senyawa yang berpotensi memiliki nilai binding affinity yang lebih rendah dari ligan kontrol dan native.
English Abstract
Diabetes is a chronic disease that can arise due to the failure of the pancreas to produce insulin. The insulin produced by the app is used to regulate carbohydrate metabolism in the body. Until today, diabetes mellitus is a disease that causes many deaths, so it is necessary to take treatment so that it does not cause ongoing chronic effects. One form of enzyme treatment is to inhibit -glucosidase and -amylase enzymes, both enzymes that play a role in regulating glucose in the body. Bido-bido mangrove leaves (Ceriops decandra (Griff.) Ding Hou) in a study were reported to contain flavonoid compounds. Flavonoid compounds are a type of compound that has potential as an antidiabetic. Flavonoids are initiated in the process of lowering glucose levels in the blood. This research was conducted with the aim of identifying the compounds contained in the leaves of the bido-bido mangrove (Ceriops decandra (Griff.) Ding Hou) in silico. In silico analysis is a research method by utilizing technology, namely through computational techniques and databases to develop further research. Later, the compounds that might inhibit the -glucosidase and -amylase enzymes will be known by looking at the binding affinity value. The research method used in this research is descriptive method, where the research stages include sample preparation, extraction, analysis of moisture content, heavy metal content, LC-HRMS analysis, and in silico analysis through molecular docking. The extraction process in this study was carried out in stages using three different solvents. The solvents used were based on the level of polarity, namely n-hexane, ethyl acetate and methanol. The extraction process was carried out for 3x 24 hours for each solvent, then the extract was concentrated using a rotary evaporator. The process continued with analysis using LC-HRMS. The docking method was carried out on the -glucosidase and -amylase enzymes, respectively, using the Autodock Vina program, Vina Wizard, Open Babel in PyRx and Discovery Studio 2021. The results of the LC-HRMS were close to the types of compounds including flavonoids, alkaloids and steroids which were then increased in phytochemicals with a total of 8 compounds. The results of the in silico analysis are the results of the binding affinity value of the molecular docking process that has been carried out. The results of the data include the control of the ligand on the -glucosidase enzyme, the values of acarbose (-8.2kcal/mol) and metformin (-5 kcal/mol) were obtained. While the results of the --amylase enzyme obtained values for acarbose (-8.2 kcal/mol) and metformin (-4.6 kcal/mol). The best results of the binding process of molecular affinity from the ligand test to the macromolecular enzyme -glucosidase, were obtained by 4 compounds with superior values compared to the control ligands, namely limonin, quercetin, rutin and (-)-epicatechin, with competitive inhibition on routine and non-competitive compounds in limonin. , quercetin and (-)-epicatechin. These values include ligands for -glucosidase enzymes for quercetin (-9.1 kcal/mol), limonin (-9.1 kcal/mol), rutin (-8.8 kcal/mol) and (-)-epicatechin (- 8.4 kcal/mo The best results of the binding affinity value of the molecular docking process from the ligand test for the macromolecular enzyme -amylase, were obtained by 5 compounds with the highest values, namely limonin (-10.5 kcal/mol), flurandrenolide (-8.9 kcal). /mol),rutin (-8.7 kcal/mol), (-) epicatechin (-8.6 kcal/mol) and isorhamnetin (-8.2 kcal/mol) with the overall test compound included in competitive inhibition. Based on the results of Key's research that the compound might inhibit the -glucosidase enzyme, namely (-)-epicatechin, limonin, quercetin, and rutin. Meanwhile, compounds that have the potential to cause -amylase enzymes are (-)-epicatechin, flurandrenolide, isorhamnetin, limonin, and rutin. This can be seen from the binding affinity value obtained during molecular docking which has the potential to have a binding affinity value that is higher than the control and native ligands.
| Item Type: | Thesis (Sarjana) |
|---|---|
| Identification Number: | 0522080296 |
| 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: | 05 Apr 2023 01:23 |
| Last Modified: | 05 Apr 2023 01:23 |
| URI: | http://repository.ub.ac.id/id/eprint/197952 |
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