Molecular docking studies of geraniin, corilagin, and ellagic acid from rambutan (Nephelium lappaceum L.) peel extract against squalene synthase as potential anti hypercholesterolemia
Suciati Lusi, Sri Rahayu Lestari, Betty Lukiati · AIP conference proceedings · 2020
Cardiovascular disease is closely related to hypercholesterolemia. One effort to inhibit cholesterol biosynthesis is by inhibiting the enzyme squalene synthase. The inhibition of the enzyme squalene synthase is not interfered with the biosynthesis of other important biological molecules, and thus better side effects are expected for this inhibitor. This study aimed to analyze geraniin, corilagin, and ellagic acid compounds of rambutan (Nephelium lappaceum L.) peel extract as squalene synthase inhibitors. Docking simulation has been performed using the PyRx. Data from software and web tools were analyzed descriptively and compared with lapaquistat. The docking results indicated that all ligands were bound to squalene synthase active site, and those ligands had more stable bonds. Geraniin was the compound that had the lowest binding free energy (-12.2 kcal/mol). ADMET results showed that, on average, 75% of geraniin, corilagin, and ellagic acid compounds were absorbed by human digestion, well distributed, and did not cause liver toxicity. The overall results indicated that the compounds are potential as candidates for the structure-based drug design and the development of the pharmaceutical agents to treatment of hypercholesterolemia.