Molecular Docking of Xanthone Compounds of Mangosteen Fruits Peel (Garcinia mangostana L.) as Beta-OG Pocket Binding Inhibitor in Dengue Virus Envelope

摘要

Objectives: Dengue Hemorrhagic Fever is a disease caused by the dengue virus (DENV) which is transmitted through the mosquitoes Aedes aegypti and Aedes albopictus. There are four widely known serotypes of dengue virus, namely DENV-1, DENV-2, DENV-3, and DENV-4. The dengue virus genome is composed of three structural genes (encoding C, prM / M, E). In dengue virus there is an Envelope / E section which has an important role in mediating the entry of the virus into the host cell. The crystal structure of the Envelope / E protein shows the part of the connection between Domain I and Domain II in the form of a "pocket" that can be occupied by ligands. The ligands to be used are seven xanthone compounds in the peel of the mangosteen fruit. The in silico approach was carried out using UCSF Chimera 1.12, AutoDock Vina and PyMOLTM 2.3.2 software to predict the potential and affinity of these xanthones as inhibitors of β-OG pocket binding. The results showed that the seventh xanthones compounds had greater affinity compared to the comparative ligand, n-octyl-β-D-glucoside. The affinity of the seventh compounds is as follows: Alpha-mangostin -7,3 kcal / mol, Beta-mangostin -7,2 kcal / mol, Gamma-mangostin -7,7 kcal / mol, Gartanin -7,0 kcal / mol, Mangostanol -8,3 kcal / mol, Mangostinone -8,6 kcal / mol, Trapezifolixanthone -7,8 kcal / mol while the comparative ligand is -6,3 kcal / mol. This shows that seventh xanthone compounds found in the peel of mangosteen fruit can be used as candidates for new drugs as inhibitors of β-OG pocket binding on the envelope of the dengue virus.