TY - GEN
T1 - Discovery of Indonesian natural products as potential inhibitor of Ebola virus VP40 through molecular docking simulation
AU - Nasution, M. A.F.
AU - Alkaff, A. H.
AU - Tambunan, U. S.F.
N1 - Funding Information:
The authors are very grateful to Universitas Indonesia for supporting our research through PITTA Grant 2017 with contract number 692/UN2.R3.1/HKP.05.00/2017. Moreover, the authors are also given high appreciation to Amalia Hapsari and Dwi Mustika Handayani for helping us to collect and redraw the Indonesian natural product structures.
Publisher Copyright:
© 2018 Author(s).
PY - 2018/10/22
Y1 - 2018/10/22
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85056104946&partnerID=8YFLogxK
U2 - 10.1063/1.5064052
DO - 10.1063/1.5064052
M3 - Conference contribution
AN - SCOPUS:85056104946
T3 - AIP Conference Proceedings
BT - Proceedings of the 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017
A2 - Yuniati, Ratna
A2 - Mart, Terry
A2 - Anggraningrum, Ivandini T.
A2 - Triyono, Djoko
A2 - Sugeng, Kiki A.
PB - American Institute of Physics Inc.
T2 - 3rd International Symposium on Current Progress in Mathematics and Sciences 2017, ISCPMS 2017
Y2 - 26 July 2017 through 27 July 2017
ER -