Molecular Docking Studies of Geraniin, Corilagin, and Ellagic Acid from Rambutan (Nephelium lappaceum L.) Peel Extract against Squalene Synthase as Potential Anti Hypercholesterolemia Lusi Suciati (a), Sri Rahayu Lestari (a*), Betty Lukiati (a)
a) Biology Departement, Faculty Mathematics and Science Universitas Negeri Malang, St. Semarang 5 Malang, 65145, Indonesia *srirahayulestari[at]um.ac.id
Abstract
Cardiovascular disease is closely related to hypercholesterolemia (increased levels of total cholesterol in the blood). One effort to inhibit cholesterol biosynthesis is by inhibiting the enzyme squalene synthase. The inhibition of the enzyme squalene synthase does not interfere with the biosynthesis of other important biological molecules and thus better side effects are expected for this inhibitor. The purpose of this study was to analyze geraniin, corilagin, and elagic acid compounds of rambutan (Nephelium lappaceum L.) peel extract as squalene synthase inhibitors. Docking simulation has been performed using PyRx. Data from software and web tools were analyzed descriptively and compared with lapaquistat, a control drug that was proven to inhibit squalene synthase clinically. The docking results indicate that all ligands bind to squalene synthase active site and it has more stable bonds. Geraniin is the compound that has the lowest binding free energy (-12.2 kcal/mol). ADMET results show that on average 80% of geraniin, corilagin and ellagic acid compounds are absorbed by human digestion, well distributed, and don-t cause liver toxicity. The overall results indicated that the compounds could be potential as candidates for the structure-based drug design and the development of the pharmaceutical agents to treatment of cardiovascular disease.
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