TY - GEN
T1 - Pharmacophore Modelling, Virtual Screening, and Molecular Docking Simulations of Natural Product Compounds as Potential Inhibitors of Ebola Virus Nucleoprotein
AU - Nasution, Mochammad Arfin Fardiansyah
AU - Alkaff, Ahmad Husein
AU - Rizki, Ilmi Fadhilah
AU - Bakri, Ridla
AU - Tambunan, Usman Sumo Friend
N1 - Publisher Copyright:
© 2020, Springer Nature Switzerland AG.
PY - 2020/1/1
Y1 - 2020/1/1
N2 - Ebola virus (EBOV) prevails as a serious public health issue which infected at least 27,000 people and claimed the lives of about 11,000 people in the latest Ebola outbreak in 2014. Although the virus has been known for almost 40 years, currently there is no approved drug for this virus. Hence, the development of a new drug candidate for Ebola is required to anticipate the future outbreak that may happen. In this research, about 229,538 natural product (NP) compounds were retrieved and screened using a computational approach against EBOV nucleoprotein (NP). In the beginning, all NP compounds were screened throughout computational toxicity and druglikeness prediction tests, followed by pharmacophore-based virtual screening and molecular docking simulation to identify their binding affinity and molecular interaction in the RNA-binding groove of EBOV NP. All of the results were compared to 18β-glycyrrhetinic acid, the standard molecule of EBOV NP. In the end, about five NP compounds (UNPD213871, UNPD199951, UNPD124962, UNPD139843, and UNPD147202) were identified to have exciting activities against EBOV NP. Therefore, based on the results of this study, these compounds appeared to have potential inhibition activities against EBOV NP and can be proposed for further in silico and in vitro studies.
AB - Ebola virus (EBOV) prevails as a serious public health issue which infected at least 27,000 people and claimed the lives of about 11,000 people in the latest Ebola outbreak in 2014. Although the virus has been known for almost 40 years, currently there is no approved drug for this virus. Hence, the development of a new drug candidate for Ebola is required to anticipate the future outbreak that may happen. In this research, about 229,538 natural product (NP) compounds were retrieved and screened using a computational approach against EBOV nucleoprotein (NP). In the beginning, all NP compounds were screened throughout computational toxicity and druglikeness prediction tests, followed by pharmacophore-based virtual screening and molecular docking simulation to identify their binding affinity and molecular interaction in the RNA-binding groove of EBOV NP. All of the results were compared to 18β-glycyrrhetinic acid, the standard molecule of EBOV NP. In the end, about five NP compounds (UNPD213871, UNPD199951, UNPD124962, UNPD139843, and UNPD147202) were identified to have exciting activities against EBOV NP. Therefore, based on the results of this study, these compounds appeared to have potential inhibition activities against EBOV NP and can be proposed for further in silico and in vitro studies.
KW - Ebola virus
KW - Ebola virus nucleoprotein
KW - Inhibitors
KW - Molecular docking
KW - Natural product compounds
KW - Pharmacophore-based virtual screening
UR - http://www.scopus.com/inward/record.url?scp=85082104145&partnerID=8YFLogxK
U2 - 10.1007/978-3-030-34585-3_15
DO - 10.1007/978-3-030-34585-3_15
M3 - Conference contribution
AN - SCOPUS:85082104145
SN - 9783030345846
T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
SP - 166
EP - 178
BT - Computational Intelligence Methods for Bioinformatics and Biostatistics - 15th International Meeting, CIBB 2018, Revised Selected Papers
A2 - Raposo, Maria
A2 - Ribeiro, Paulo
A2 - Sério, Susana
A2 - Staiano, Antonino
A2 - Ciaramella, Angelo
PB - Springer
T2 - 15th International Conference on Computational Intelligence Methods for Bioinformatics and Biostatistics, CIBB 2018
Y2 - 6 September 2018 through 8 September 2018
ER -
