Computational insight into flavonoid-based compound for inhibition activity on SAH-binding site of dengue virus NS5 methyltransferase: Molecular docking and in silico ADME-Tox studies

S. Siregar, A. Marnolia, M. A.F. Nasution, Djati Kirani, Usman Sumo Friend

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Dengue fever is a viral disease that attracts a serious attention worldwide, with almost one-third people in the world is at risk of being struck by dengue fever. Dengue fever is caused by dengue virus (DENV), which mainly transmitted from Aedes aegypti. Non-structural protein 5 (NS5) methyltransferase is a protein that plays a critical role in the proliferation and replication processes of DENV. NS5 methyltransferase has three active sites, SAH, GTP, and RNA-binding site. Thus, these binding sites can be a possible target to block the DENV life cycle and ultimately treat this lethal disease. In this study, we used 1479 flavonoid compounds from ChEBI database to be developed against NS5 methyltransferase in the SAH-binding site. The screening process includes the search of the pharmacological properties of these compounds, resulting 854 compounds in the process. These compounds were carried out into a molecular docking simulation using Molecular Operating Environment (MOE) 2014.09 software. Finally, the remaining compounds were tested with Toxtree and FAF-Drugs3 software to find out the toxicity properties of each flavonoid compounds. In the end, we conclude that anthocyanidin 3,5-diglucoside is the best ligand with the lowest ΔGbinding at-55.9826 kcal/mol. Moreover, the pharmacological and toxicity properties of anthocyanidin 3,5-diglucoside also confirmed that this flavonoid compound could be developed as a potential drug candidate to combat dengue fever.

Original languageEnglish
Title of host publicationProceedings of the 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017
EditorsRatna Yuniati, Terry Mart, Ivandini T. Anggraningrum, Djoko Triyono, Kiki A. Sugeng
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735417410
DOIs
Publication statusPublished - 22 Oct 2018
Event3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017 - Bali, Indonesia
Duration: 26 Jul 201727 Jul 2017

Publication series

NameAIP Conference Proceedings
Volume2023
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017
Country/TerritoryIndonesia
CityBali
Period26/07/1727/07/17

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