PREDIKSI BIOAVAILABILITAS DAN INTERAKSI SENYAWA METABOLIT SEKUNDER BUAH PLUM (Prunus domestica) TERHADAP HMG-CoA REDUKTASE SECARA IN SILICO

Abstract

Hyperlipidemia is a condition in which one or more lipid profiles in the blood have increased. Plum fruit (Prunus domestica) was empirically used to treat hyperlipidemia by reducing the production of cholesterol in the blood. This study has the purpose to predict the bioavailability and interaction of the secondary metabolites of P. domestica fruit against HMG-CoA reductase using in silico method. This study uses the SwissADME webserver with the Boiled-Egg method to predict bioavailability and PyRx0.8 to predict the interaction of compounds by molecular docking. From 108 secondary metabolites, 37 compounds were predicted to have good bioavailability. There were two compounds (cyaniding and tryptamine) that were predicted to have potential as anti hyperlipidemia similar to or better than antihyperlipidemic drugs of the statin class (simvastatin). Cyanidin and tryptamine have binding energy values (-5.12 kcal/mol and -4.95 kcal/mol) and estimated inhibition constant (117.15 µM and 234.67 µM) better than simvastatin (-4.96 kcal/mol and 231.44 µM). Both compounds also have similar amino acid residues interaction (Lys735 for cyanidin and Glu559 for tryptamine) with simvastatin.

Potential of Secondary Metabolite of Jasminum sambac as Diabetes Mellitus Medicine by Molecular Docking Method

“…The predictive value of the inhibition constant (pKi), in addition to the magnitude of the binding energy, also affects the strength of the interaction; the smaller the pKi value, the stronger the interactions (Muchlisin et al, 2022). The interaction can be seen from the binding and amino acid residues Table 5.…”

Efektivitas Daun dan Buah Kersen (Muntingia calabura L.) sebagai Nutrasetikal Penurun Kadar Kolesterol pada Kondisi Hiperlipidemia

“…Hiperlipidemia primer merupakan hiperlipidemia yang diakibatkan dari masalah genetik yaitu mutasi dalam protein reseptor dan dapat juga terjadi sebagai akibat dari perubahan pola makan dan kurangnya aktivitas fisik. Sementara itu, hiperlipidemia sekunder merupakan yang disebabkan oleh faktor tertentu seperti penyakit dan penggunaan obat-obatan [13]. Hiperlipidemia di Indonesia mayoritas disebabkan oleh tingginya prevalensi konsumsi makanan berkolesterol yang tidak diimbangi dengan aktivitas yang cukup [2].…”

In Silico Analysis of Secondary Metabolites of Clerodendrum inerme as a Potential Antidiabetes Compounds

“…A compound can be said to be good if the energy binding value and the inhibition constant value were low. The lower the value of the energy binding and inhibition constant, the better the compound binds to protein (Muchlisin et al, 2022). Docking result that have good potential only Mol 10 to DPP4 (-8.16 kcal/mol, 1.04 µM), Mol 12 to PPARG (-6.98 kcal/mol, 7.6 µM), and Mol 21 to DPP4 (-7.79 kcal/mol, 1.94 µM), IL1B (-7.63 kcal/mol, 2.56 µM), PPARA (-9.07 kcal/mol, 225.97 ηM), and PPARG (8.09 kcal/mol, 1.17 µM) which has high potential as an anti-diabetic drug candidate.…”