Molecular Docking Senyawa Xanthorrhizol sebagai Kandidat Antidiabetes Tipe 2 terhadap Target PTP1B
DOI:
https://doi.org/10.29313/bcsp.v6i2.24218Keywords:
Xanthorrhizol, Protein Tyrosine Phospatase 1B, Molecular DockingAbstract
Abstract. Diabetes mellitus is a metabolic disease characterized by increased blood glucose levels due to impaired insulin production or function. The development of natural product-based drug candidates has become one of the approaches that continues to be explored, including xanthorrhizol, which is known to possess various biological activities. This study aimed to analyze the potential of xanthorrhizol as an antidiabetic candidate through a molecular docking approach against the target receptor Protein Tyrosine Phosphatase 1B (PTP1B) with PDB ID 1XBO. The docking simulation was performed using AutoDock to determine the binding affinity value and interactions between the ligand and receptor. The results showed that xanthorrhizol exhibited a binding affinity value of -5.95 kcal/mol and was able to interact with the active site of the receptor through noncovalent interactions, including hydrogen bonds and hydrophobic interactions, which contributed to the stabilization of the ligand-receptor complex. Based on these results, xanthorrhizol has potential as a candidate compound for type 2 diabetes mellitus therapy and requires further investigation through biological evaluation.
Abstrak. Diabetes melitus merupakan salah satu penyakit metabolik yang ditandai dengan peningkatan kadar glukosa darah akibat gangguan produksi maupun kerja insulin. Pengembangan kandidat obat berbasis bahan alam menjadi salah satu pendekatan yang terus dikembangkan, salah satunya melalui senyawa xanthorrhizol yang diketahui memiliki berbagai aktivitas biologis. Penelitian ini bertujuan untuk menganalisis potensi xanthorrhizol sebagai kandidat antidiabetes melalui pendekatan molecular docking terhadap reseptor target Protein Tyrosine Phosphatase 1B (PTP1B) dengan kode PDB 1XBO. Simulasi docking dilakukan menggunakan AutoDock untuk mengetahui nilai binding affinity serta interaksi antara ligan dan reseptor. Hasil penelitian menunjukkan bahwa xanthorrhizol memiliki nilai binding affinity sebesar -5.95 kcal/mol dan mampu berinteraksi dengan sisi aktif reseptor melalui interaksi nonkovalen berupa ikatan hidrogen dan interaksi hidrofobik yang berperan dalam menstabilkan kompleks ligan dengan reseptor. Berdasarkan hasil tersebut, xanthorrhizol memiliki potensi sebagai kandidat senyawa antidiabetes tipe 2 yang dapat dikaji lebih lanjut melalui pengujian biologis.
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