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

DOI

10.2991/ahsr.k.200523.021How to use a DOI?

Keywords

dengue virus, β-OG pocket binding, xanthones, mangosteen peel, molecular docking

Abstract

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.

Copyright

© 2020, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Melvia Sundalian
AU  - Khaerul Adnan
AU  - Muhammad Yusuf
AU  - Dewi Astriany
PY  - 2020
DA  - 2020/06/08
TI  - Molecular Docking of Xanthone Compounds of Mangosteen Fruits Peel (Garcinia mangostana L.) as Beta-OG Pocket Binding Inhibitor in Dengue Virus Envelope
BT  - The proceedings of the 2nd Bakti Tunas Husada-Health Science International Conference (BTH-HSIC 2019)
PB  - Atlantis Press
SP  - 81
EP  - 87
SN  - 2468-5739
UR  - https://doi.org/10.2991/ahsr.k.200523.021
DO  - 10.2991/ahsr.k.200523.021
ID  - Sundalian2020
ER  -