Analisis In Silico Senyawa Turunan Antosianin, Asam Elagat, dan Katekin sebagai Inhibitor Aldosa Reduktase.
Date
2023Author
Meyandra, Galih
Ambarsari, Laksmi
Kurniatin, Popi Asri
Metadata
Show full item recordAbstract
Salah satu komplikasi diabetes melitus yang menyerang mata yaitu katarak
diabetik yang disebabkan oleh tingginya aktivitas enzim aldosa reduktase pada
jalur poliol dalam kondisi hiperglikemik. Senyawa aktif buah beri berpotensi
sebagai inhibitor aldosa reduktase tetapi senyawa turunan antosianin, asam elagat,
dan katekin pada buah beri belum diketahui. Penelitian ini bertujuan menguji
potensi setiap senyawa turunan antosianin, asam elagat, dan katekin dari buah
strawberry, blueberry, dan blackberry sebagai inhibitor enzim aldosa reduktase
secara in silico. Penambatan molekuler 41 ligan uji dilakukan melalui software
PLANTS. Hasil penelitian menunjukkan reseptor aldosa reduktase tervalidasi
dengan kode pdb 1US0 diunduh dari Research Collaboratory for Structural
Bioinformatics (RCSB) memiliki nilai RMSD 0.7611 Å. Hasil penambatan
molekuler 41 ligan uji diperoleh 11 ligan uji berdasarkan parameter score docking
dan jenis interaksi ligan-reseptor, dari 11 ligan diperoleh 5 ligan berdasarkan uji
bioavailabilitas, serta diperoleh 3 ligan berdasarkan uji toksisitas. Senyawa
turunan katekin yaitu epikatekin, epigalokatekin, dan galokatekin merupakan 3
ligan uji terbaik sebagai inhibitor aldosa reduktase. One of the complications of diabetes mellitus that affect the eyes is diabetic
cataracts, caused by high activity of aldose reductase enzyme in the polyol pathway
under conditions of hyperglycemia. Active compounds in berries had the potential to
inhibit aldose reductase, but the compounds derived from anthocyanins, ellagic acid,
and catechins in berries are not yet known. This study aimed to test the potential of
each derived compound from anthocyanins, ellagic acid, and catechins from
strawberries, blueberries, and blackberries as aldose reductase enzyme inhibitors in
silico. Molecular docking of 41 test ligands were conducted using the PLANTS
software. The results showed that the aldose reductase receptor validated with pdb
code 1US0 downloaded from the Research Collaboratory for Structural
Bioinformatics (RCSB) had an RMSD value of 0.7611 Å. The results of molecular
docking of the 41 test ligands obtained 11 ligands based on docking score parameters
and the type of ligand-receptor interaction. Out of the 11 ligands, 5 ligands were
obtained based on bioavailability testing, and 3 ligands were obtained based on
toxicity testing. The catechin derivatives, namely epicatechin, epigallocatechin, and
gallocatechin, were the top 3 test ligands as aldose reductase inhibitors.
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- UT - Biochemistry [1235]