Analisis In Silico Senyawa Flavonoid Kayu Secang (Caesalpinia sappan L.) pada Reseptor α-amilase Sebagai Antidiabetes
Date
2023Author
Klara, Indah Kurnia
Purwono, Rini Madyastuti
Achmadi, Pudji
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Pengujian in vitro dan in vivo kayu secang (Caesalpinia sappan L.) sebagai antidiabetes sudah dilakukan sebelumnya dan memberikan hasil yang efektif, namun mekanismenya pada hewan belum diketahui. Penelitian ini bertujuan menganalisis mekanisme senyawa metabolit kayu secang (Caesalpinia sappan L.) yang dapat menghambat enzim α-amilase pada hewan melalui penambatan molekuler secara in silico. Profil farmakokinetik ligan diprediksi berdasarkan aturan Lipinski. Prediksi toksisitas dilakukan menggunakan admetSAR. Reseptor diperoleh dari basis data PDB (ID 1OSE). Ligan pembanding yang digunakan adalah akarbosa. Penambatan molekuler dilakukan dengan menambatkan ligan uji brazilin, protosappanin B, protosappanin C, dan sappanchalcone pada enzim α-amilase menggunakan Autodock Vina. Penambatan molekuler dianalisis dengan energi ikatan (ΔG), konstanta inhibisi, serta ikatan kimia. Hasil penambatan molekuler menunjukkan semua ligan uji memiliki potensi sebagai antidiabetes. Ligan uji brazilin memiliki aktivitas penghambatan enzim α-amilase lebih baik daripada akarbosa berdasarkan nilai ΔG dan %BSS. In vitro and in vivo assessments on secang wood (Caesalpinia sappan L.) as antidiabetic had been done before and given effective results, but the mechanism in the animals is unknown. This study aims to analyze the mechanism of secang wood (Caesalpinia sappan L.) metabolic compounds that can inhibit the α-amylase enzyme in animals through in silico molecular docking. Ligand pharmacokinetic profiles were predicted based on Lipinski’s rule. Prediction of ligand toxicity was performed using admetSAR. The receptor was obtained from the PDB database with ID 1OSE. The comparative ligand used was acarbose. Molecular docking was performed by tethering the test ligands brazilin, protosappanin B, protosappanin C, and sappanchalcone to the α-amylase enzyme using Autodock Vina. Molecular docking is analyzed by binding affinity (ΔG), inhibition constant, and chemical bonds. The molecular docking results showed that all of the tested ligands had the potential as antidiabetic. The brazilin-tested ligand had better α-amylase inhibitory activity than acarbose based on ΔG and % BSS values.