TY - GEN
T1 - Identification of novel Ebola virus (EBOV) VP24 inhibitor from Indonesian natural products through in silico drug design approach
AU - Tambunan, U. S.F.
AU - Nasution, M. A.F.
N1 - Publisher Copyright:
© 2017 Author(s).
PY - 2017/7/10
Y1 - 2017/7/10
N2 - Ebola remains as one of the deadliest diseases in the world, with almost 29,000 cases were reported and kill 11,000 of them, and yet neither treatment nor vaccine that can combat this disease effectively. This disease is caused by ebolavirus (EBOV), a primary member of Filoviridae family. The life cycle of this virus has been operated by several key proteins, one of them is VP24 protein, which has been known for its crucial role in the transcription and replication of EBOV. Therefore, targeting VP24 protein can be a solution for treating this pathogenic disease. In this study, virtual screening of Indonesian natural products as EBOV VP24 inhibitor was performed. About 2,020 ligands from many sources, including HerbalDB database, were obtained and screened by using DataWarrior software to measure its molecular and pharmacological properties, resulting 301 ligands in the process. Then, the molecular docking simulation was performed to check the ligand's binding interaction and affinity with EBOV VP24 protein; this simulation was done by using MOE 2014.09 software. This study resulted that cycloartocarpin was the best ligand to inhibit the EBOV VP24 protein. Therefore, this ligand should be checked its stability through molecular dynamics simulation and performed in vitro test to verify its bioactivity against the EBOV VP24 protein.
AB - Ebola remains as one of the deadliest diseases in the world, with almost 29,000 cases were reported and kill 11,000 of them, and yet neither treatment nor vaccine that can combat this disease effectively. This disease is caused by ebolavirus (EBOV), a primary member of Filoviridae family. The life cycle of this virus has been operated by several key proteins, one of them is VP24 protein, which has been known for its crucial role in the transcription and replication of EBOV. Therefore, targeting VP24 protein can be a solution for treating this pathogenic disease. In this study, virtual screening of Indonesian natural products as EBOV VP24 inhibitor was performed. About 2,020 ligands from many sources, including HerbalDB database, were obtained and screened by using DataWarrior software to measure its molecular and pharmacological properties, resulting 301 ligands in the process. Then, the molecular docking simulation was performed to check the ligand's binding interaction and affinity with EBOV VP24 protein; this simulation was done by using MOE 2014.09 software. This study resulted that cycloartocarpin was the best ligand to inhibit the EBOV VP24 protein. Therefore, this ligand should be checked its stability through molecular dynamics simulation and performed in vitro test to verify its bioactivity against the EBOV VP24 protein.
KW - EBOV
KW - Indonesian natural products
KW - VP24 protein
KW - in silico drug design
KW - molecular docking
KW - pharmacological properties.
UR - http://www.scopus.com/inward/record.url?scp=85026243708&partnerID=8YFLogxK
U2 - 10.1063/1.4991195
DO - 10.1063/1.4991195
M3 - Conference contribution
AN - SCOPUS:85026243708
T3 - AIP Conference Proceedings
BT - International Symposium on Current Progress in Mathematics and Sciences 2016, ISCPMS 2016
A2 - Sugeng, Kiki Ariyanti
A2 - Triyono, Djoko
A2 - Mart, Terry
PB - American Institute of Physics Inc.
T2 - 2nd International Symposium on Current Progress in Mathematics and Sciences 2016, ISCPMS 2016
Y2 - 1 November 2016 through 2 November 2016
ER -
