Najib, Ahmad and Razak, Rais and Mujtahid, Izzatul Fikril (2023) Studi Penambatan Molekuler Senyawa Tectoquinone Terhadap Enzim α-Glukosidase. Jurnal Fitofarmaka Indonesia, 10 (2). pp. 67-78.
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Studi Penambatan Molekuler Senyawa Tectoquinone Terhadap Enzim α-Glukosidase.pdf Download (1MB) |
Abstract
Investigasi difokuskan pada skrining in silico terhadap senyawa kimia yang diisolasi dari Syzygium oblanceolatum (C.B.Rob) untuk mengidentifikasi potensi senyawa bioaktif yang dapat bertindak sebagai inhibitor α-Glucosidase. Skrining ini melibatkan tectoquinone sebagai inhibitor potensial α-Glukosidase dan menggunakan proses Docking Autodock Vina. Enzim target, α-Glukosidase, digunakan sebagai reseptor dengan 20 situs pengikatan pada reseptor enzim 1LWJ dan program Autodock Vina digunakan untuk tujuan ini. Nilai ΔGbind dan RMSD terendah ditentukan untuk masing-masing dari 20 situs pengikatan yang ditargetkan pada 1LWJ, yang mewakili perubahan energi bebas (ΔG) yang dihasilkan dari docking. Hasil docking menunjukkan perubahan energi bebas (ΔG) untuk 20 situs pengikatan target berkisar antara -6,346 kkal/mol hingga -9,720 kkal/mol. Perubahan energi bebas (ΔG) paling menguntungkan terjadi pada situs pengikatan ke-16 dengan nilai -9,720 kkal/mol, sedangkan perubahan energi bebas (ΔG) tertinggi terjadi pada situs pengikatan ke-18 dengan nilai -6,346 kkal/mol. The investigation focused on conducting an in silico screening of chemical compounds isolated from Syzygium oblanceolatum (C.B.Rob) to identify potential bioactive compounds that could act as inhibitors of α-Glucosidase. This screening involved tectoquinone as the potential inhibitor for α-Glucosidase and employed the Autodock Vina Docking process. The target enzyme, α-Glucosidase, was used as the receptor with 20 binding sites on the enzyme receptor 1LWJ and the Autodock Vina program was utilized for this purpose. The values of ΔGbind and the lowest RMSD were determined for each of the 20 targeted binding sites on 1LWJ, representing the free energy change (ΔG) resulting from the docking. The docking results demonstrated that the free energy change (ΔG) for the 20 targeted binding sites ranged from -6.346 kcal/mol to -9.720 kcal/mol. The most favorable free energy change (ΔG) was observed at the 16th binding site with a value of -9.720 kcal/mol, while the highest was recorded at the 18th binding site with a value of -6.346 kcal/mol.
| Item Type: | Article |
|---|---|
| Subjects: | L Education > L Education (General) Q Science > Q Science (General) R Medicine > R Medicine (General) R Medicine > RS Pharmacy and materia medica |
| Divisions: | FAKULTAS FARMASI |
| Depositing User: | operator 10 |
| Date Deposited: | 02 Jul 2024 03:19 |
| Last Modified: | 02 Jul 2024 03:19 |
| URI: | http://repository.umi.ac.id/id/eprint/6545 |
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