Computational screening of flavonoid based inhibitor targeting DENV NS5 methyltransferase

A. Marnolia, E. P. Toepak, S. Siregar, Djati Kirani, Usman Sumo Friend

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

1 Citation (Scopus)

Abstract

Dengue virus (DENV) infection has become a global health concern due to its mortality rate in humans. The DENV has infected more than 100 million people around the world. It also caused an endemic in over 100 countries. DENV infection caused breakbone fever and could develop into more severe diseases such as dengue hemorrhagic fever and dengue shock syndrome (DHF/DSS). An effective treatment for DENV infection is indispensable to reduce the mortality rate. Targeting DENV nonstructural protein 5 (NS5) methyltransferase (MTase) could be a potential treatment. The inhibition of NS5-MTase could reduce DENV infection rate. In this research, we used flavonoid compounds from ChEBI Database due to its biological activity as antiviral. The molecular docking simulations of flavonoid database toward NS5-MTase were performed using MOE 2014.09. The docking site of NS5-MTase is determined based on guanosine triphosphate (GTP) binding site. In this study, we obtained ten best ligands from molecular docking simulation which showed a better affinity than GTP. Furthermore, VEGA and FAF-Drugs3 software were also used to predict pharmacological properties of the ten best ligands. Thus, we conclude that based on the docking simulation and pharmacological prediction results, the ligand that has code D341 is the best ligand among others as a NS5-MTase inhibitor.

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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