In Silico Analysis of the Phytochemical Compounds in Carica papaya
Seeds for Optimizing the Inhibitors of HMG-CoA Reductase
HMG-CoA Reductase, a key enzyme in the cholesterol biosynthesis, catalyzes the conversion of 3-
hydroxy-3-methyl-glutaryl coenzyme A (HMG-CoA) into mevalonate. Therefore, this enzyme is the target
of the cholesterol-lowering drugs known as statins. Carica papaya seed extract contains phytochemical
compounds that are thought to have a cholesterol-lowering effect. The present study was designed to
examine the ability of the secondary metabolites of Carica papaya seeds as an antagonist to HMG-CoA
reductase using in silico molecular docking. The docking analysis was carried out in PLANTS 1.2 software
in which the lowest ChemPLP score, i.e., free energy, was the molecular docking parameter. Seven ligands
were docked with HMG-CoA reductase receptor, three of which were benzyl glucosinolate, oleic acid, and
glucotropaeolin that had the best ChemPLP scores, namely -90.5491 kcal/mol, -81.7665kcal/mol, and -
85.1919 kcal/mol, respectively. Benzyl glucosinolate formed hydrogen bonds with the active site of the
targeted protein. As a conclusion, this compound can inhibit the enzyme HMG-CoA reductase, and it has
the potential for anti-hypercholesterolemia.
http://repository.uhamka.ac.id/773/1/MICH-PhD_2018_22.pdf