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

MELVIA SUNDALIAN, - and KHAERUL ADNAN, - and DEWI ASTRIANY, - (2020) Molecular Docking of Xanthone Compounds of Mangosteen Fruits Peel (Garcinia mangostana L.) as Beta-OG Pocket Binding Inhibitor in Dengue Virus Envelope. The proceedings of the 2nd Bakti Tunas Husada-Health Science International Conference (BTH-HSIC 2019) Advances in Health Sciences Research, 26 (1). pp. 81-87. ISSN ISSN 2468-5739 ISBN 978-94-6252-976-2

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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.

Item Type:	Article
Uncontrolled Keywords:	Molecular Docking, Xanthone, Mangosteen, Beta-OG Pocket Binding, Dengue Virus Envelope
Subjects:	Q Science > QD Chemistry
Divisions:	Lembaga Penelitian dan Pengabdian Masyarakat > Publikasi Penelitian
Depositing User:	- Dewi Astriany -
Date Deposited:	21 Aug 2024 08:33
Last Modified:	21 Aug 2024 08:33
URI:	http://repository.stfi.ac.id/id/eprint/973

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