Studi In Silico Senyawa Hylocereus polyrhizus dan Allium sativum terhadap Enzim HMG-CoA Reduktase

Normaidah Normaidah; Dian Nurmansyah

doi:10.20527/jps.v8i2.11639

Studi In Silico Senyawa Hylocereus polyrhizus dan Allium sativum terhadap Enzim HMG-CoA Reduktase

Normaidah Normaidah, Dian Nurmansyah

Abstract

Ekstrak buah naga merah (Hylocereus polyrhizus) dan ekstrak bawang putih (Allium sativum) diketahui mampu menurunkan kadar kolesterol total darah dalam studi in vivo. Penambatan molekul dapat dilakukan dalam memprediksi senyawa yang bertanggung jawab berdasarkan nilai docking. Tujuan dari penelitian ini adalah mengetahui zat aktif potensial dari H. polyrhizus dan A. sativum yang berperan penting dalam penurunan kadar kolesterol darah melalui jalur inhibisi enzim HMG-CoA reduktase dalam uji in silico. Reseptor yang digunakan adalah enzim HMG-CoA reduktase (PDB ID: 1HW9) dengan ligan natif simvastatin yang dipreparasi menggunakan YASARA. Struktur senyawa aktif sebanyak 19 senyawa dari buah H. polyrhizus 17 dari A. sativum digambar menggunakan MarvinSketch pada pH 7,4 dengan 10 bentuk konformasi. Proses penambatan molekul dilakukan menggunakan program PLANTS dan divisualisasi dengan Discovery Studio Visualizer. Ligan natif menunjukkan nilai RMSD sebesar 1,5265 Å dengan nilai docking -79,1320. Senyawa 4, dan 17 pada buah H. polyrhizus serta senyawa 36 pada A. sativum menunjukkan kedekatan relative dengan ligan natif lebih dari 95%. Senyawa ini diprediksi mampu menurunkan kadar kolesterol total darah dengan penghambatan enzim HMG-CoA reduktase secara penambatan molekul.

Kata Kunci: Buah Naga Merah, Bawang Putih, Vitamin E, Antilipidemia, Kolesterol Total

The red dragon fruit extract (Hylocereus polyrhizus) and garlic extract (Allium sativum) are able to decrease the total blood cholesterol levels in in vivo study. The molecular docking can predict the responsible compound based on the docking value. The purpose of this study is to determine the potential active substances of H. polyrhizus and A. sativum which play an important role in reducing blood cholesterol levels through the HMG-CoA reductase enzyme inhibition pathway in the in silico study. The receptor in this study was the enzyme HMG-CoA reductase (PDB ID: 1HW9) with the native ligand simvastatin and prepared using YASARA. The structure of the active compound (19 compounds from H. polyrhizus and 17 compouns from A. sativum) were drawn using MarvinSketch at pH 7.4 with 10 conformations. The molecular docking process was carried out using the PLANTS program and visualized with the Discovery Studio Visualizer. The native ligand showed RMSD value of 1.5265 Å with a docking value of -79.1320. The compounds 4 and 17 in H. polyrhizus fruit and compounds 36 in A. sativum showed relative closeness with native ligands of more than 95% of the docking score. Based on molecular docking, these compounds are to be able to decrease the total blood cholesterol levels by inhibiting the HMG-CoA reductase enzyme.

Keywords

Red Dragon Fruit, Garlic, Vitamin E, Antilipidemic, Total Blood Cholesterol

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DOI: http://dx.doi.org/10.20527/jps.v8i2.11639