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.