Discovery of Indonesian natural products as potential inhibitor of Ebola virus VP40 through molecular docking simulation

M. A.F. Nasution, A. H. Alkaff, Usman Sumo Friend

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

Abstract

Ebola virus disease (EVD) is a virulent disease which responsible for 11,325 deaths in the last EVD outbreak in 2014. Although the virus has been known for more than 40 years, no approved drug or treatment can efficaciously cure this disease. Thus, Ebola remains as one of the most challenging health problems worldwide. The most lethal EVD is caused by Ebola virus (EBOV), which classifies into Filoviridae family. EBOV genes encode seven polyproteins, one of them is VP40, the most abundant protein in the viral layer. VP40 is essential for the viral assembly and budding process of EBOV. Hence, makes it viable as the drug target for treating this malignant disease. In this research, a total of 3,429 Indonesian natural product compounds, gathered from various sources, underwent a series of virtual screening and docking simulations to predict their binding affinity against EBOV VP40. Additionally, the oral bioavailability and druglikeness predictions were also conducted to identify the molecular properties of the selected drug candidates. As the result, we discovered two compounds (mesuaferrone B and euphorbianin) that are highly potential to be developed as EBOV VP40 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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